2-[3-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethoxy]-5-[4-(6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)phenyl]phenoxy]ethyl 2-(hydroxymethyl)prop-2-enoate

C39H52O8 — CID 135164111

IUPAC2-[3-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethoxy]-5-[4-(6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)phenyl]phenoxy]ethyl 2-(hydroxymethyl)prop-2-enoate
SMILESC=C(CO)C(=O)OCCOc1cc(OCCOC(=O)C(=C)CO)cc(-c2ccc(C3CCC4CC(CCCCC)CCC4C3)cc2)c1
InChIInChI=1S/C39H52O8/c1-4-5-6-7-29-8-9-34-21-33(15-14-32(34)20-29)30-10-12-31(13-11-30)35-22-36(44-16-18-46-38(42)27(2)25-40)24-37(23-35)45-17-19-47-39(43)28(3)26-41/h10-13,22-24,29,32-34,40-41H,2-9,14-21,25-26H2,1H3
InChIKeyQIRDKMRTLFQRHJ-UHFFFAOYSA-N
MW648.84 g/mol
LogP7.17
Rot. Bonds18

About 2-[3-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethoxy]-5-[4-(6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)phenyl]phenoxy]ethyl 2-(hydroxymethyl)prop-2-enoate

2-[3-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethoxy]-5-[4-(6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)phenyl]phenoxy]ethyl 2-(hydroxymethyl)prop-2-enoate (PubChem CID 135164111) has the molecular formula C39H52O8 and a molecular weight of 648.84 g/mol. Its IUPAC name is 2-[3-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethoxy]-5-[4-(6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)phenyl]phenoxy]ethyl 2-(hydroxymethyl)prop-2-enoate.

Molecular Properties

Compound Name2-[3-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethoxy]-5-[4-(6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)phenyl]phenoxy]ethyl 2-(hydroxymethyl)prop-2-enoate
PubChem CID135164111
Molecular FormulaC39H52O8
Molecular Weight648.84 g/mol
Exact Mass648.37
IUPAC Name2-[3-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethoxy]-5-[4-(6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)phenyl]phenoxy]ethyl 2-(hydroxymethyl)prop-2-enoate
SMILESC=C(CO)C(=O)OCCOc1cc(OCCOC(=O)C(=C)CO)cc(-c2ccc(C3CCC4CC(CCCCC)CCC4C3)cc2)c1
InChIInChI=1S/C39H52O8/c1-4-5-6-7-29-8-9-34-21-33(15-14-32(34)20-29)30-10-12-31(13-11-30)35-22-36(44-16-18-46-38(42)27(2)25-40)24-37(23-35)45-17-19-47-39(43)28(3)26-41/h10-13,22-24,29,32-34,40-41H,2-9,14-21,25-26H2,1H3
InChIKeyQIRDKMRTLFQRHJ-UHFFFAOYSA-N
XLogP7.17
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.84
LogP ≤ 57.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-[3-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethoxy]-5-[4-(6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)phenyl]phenoxy]ethyl 2-(hydroxymethyl)prop-2-enoate with MolForge

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Related Compounds

[3-[3-(hydroxymethyl)buta-1,3-dien-2-yloxymethoxy]-5-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]phenoxy]methyl 2-(hydroxymethyl)prop-2-enoate
CID 161330207
2-[3-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethoxy]-5-[4-[4-(4-pentylcyclohexyl)cyclohexen-1-yl]phenyl]phenoxy]ethyl 2-(hydroxymethyl)prop-2-enoate
CID 134246660
2-[3-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethoxy]-5-[2-methyl-4-(4-pentylcyclohexyl)phenyl]phenoxy]ethyl 2-(hydroxymethyl)prop-2-enoate
CID 134244892
2-[3-(2-methoxyethoxy)-5-(4-pentylcyclohexyl)phenoxy]ethyl 2-(hydroxymethyl)prop-2-enoate
CID 145275825
[3-[2-(hydroxymethyl)prop-2-enoyloxy]-5-[4-(4-pentylcyclohexyl)phenyl]phenyl] 2-(hydroxymethyl)prop-2-enoate
CID 134244900
2-[3-[6-hydroxy-5-(hydroxymethyl)-3-methylidenehexoxy]-5-[4-(4-pentylcyclohexyl)phenyl]phenoxy]ethyl 5-hydroxy-4-(hydroxymethyl)-2-methylidenepentanoate
CID 142282622
3-[2-[3-[2-(4,4-dihydroxy-2-methylidenebutanoyl)oxyethoxy]-5-[4-(4-pentylcyclohexyl)phenyl]phenoxy]ethoxycarbonyl]but-3-enoic acid
CID 134245161
2-[3-[2-(1,3-dihydroxy-2-methylpropoxy)ethoxy]-5-[4-[4-(4-fluorobutyl)cyclohexyl]phenyl]phenoxy]ethyl 2-(hydroxymethyl)prop-2-enoate
CID 145275779
(2S,4aR,6R,8aS)-2-pentyl-6-(4-propoxyphenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 56639145
3-[4-[2-ethoxy-3-[4-[3-[2-(hydroxymethyl)prop-2-enoyloxy]propoxy]phenyl]-5-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]phenoxy]propyl 2-(hydroxymethyl)prop-2-enoate
CID 154609909
2-[4-(3,5-difluorophenyl)phenyl]-6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 22383404
[4-[4-[4-[2-[2-(methoxymethyl)prop-2-enoyloxy]ethoxy]-2-(4-pentylcyclohexyl)phenyl]phenyl]phenyl] 2-(hydroxymethyl)prop-2-enoate
CID 146668165

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethoxy]-5-[4-(6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)phenyl]phenoxy]ethyl 2-(hydroxymethyl)prop-2-enoate?
The IUPAC name of 2-[3-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethoxy]-5-[4-(6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)phenyl]phenoxy]ethyl 2-(hydroxymethyl)prop-2-enoate (CID 135164111) is 2-[3-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethoxy]-5-[4-(6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)phenyl]phenoxy]ethyl 2-(hydroxymethyl)prop-2-enoate.
What is the SMILES notation for 2-[3-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethoxy]-5-[4-(6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)phenyl]phenoxy]ethyl 2-(hydroxymethyl)prop-2-enoate?
The canonical SMILES for 2-[3-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethoxy]-5-[4-(6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)phenyl]phenoxy]ethyl 2-(hydroxymethyl)prop-2-enoate is C=C(CO)C(=O)OCCOc1cc(OCCOC(=O)C(=C)CO)cc(-c2ccc(C3CCC4CC(CCCCC)CCC4C3)cc2)c1.
What is the InChIKey of 2-[3-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethoxy]-5-[4-(6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)phenyl]phenoxy]ethyl 2-(hydroxymethyl)prop-2-enoate?
The InChIKey is QIRDKMRTLFQRHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H52O8/c1-4-5-6-7-29-8-9-34-21-33(15-14-32(34)20-29)30-10-12-31(13-11-30)35-22-36(44-16-18-46-38(42)27(2)25-40)24-37(23-35)45-17-19-47-39(43)28(3)26-41/h10-13,22-24,29,32-34,40-41H,2-9,14-21,25-26H2,1H3.
What are the key properties of 2-[3-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethoxy]-5-[4-(6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)phenyl]phenoxy]ethyl 2-(hydroxymethyl)prop-2-enoate?
2-[3-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethoxy]-5-[4-(6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)phenyl]phenoxy]ethyl 2-(hydroxymethyl)prop-2-enoate has a molecular weight of 648.84 g/mol, XLogP of 7.17, 18 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethoxy]-5-[4-(6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)phenyl]phenoxy]ethyl 2-(hydroxymethyl)prop-2-enoate is sourced from PubChem (CID 135164111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).