2-[3-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethyl]-5-[4-(5-pentyl-1,3-dioxan-2-yl)phenyl]phenyl]ethyl 2-(hydroxymethyl)prop-2-enoate

C33H42O8 — CID 135164101

IUPAC2-[3-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethyl]-5-[4-(5-pentyl-1,3-dioxan-2-yl)phenyl]phenyl]ethyl 2-(hydroxymethyl)prop-2-enoate
SMILESC=C(CO)C(=O)OCCc1cc(CCOC(=O)C(=C)CO)cc(-c2ccc(C3OCC(CCCCC)CO3)cc2)c1
InChIInChI=1S/C33H42O8/c1-4-5-6-7-27-21-40-33(41-22-27)29-10-8-28(9-11-29)30-17-25(12-14-38-31(36)23(2)19-34)16-26(18-30)13-15-39-32(37)24(3)20-35/h8-11,16-18,27,33-35H,2-7,12-15,19-22H2,1H3
InChIKeyLDYUFLFXZWPNNX-UHFFFAOYSA-N
MW566.69 g/mol
LogP4.86
Rot. Bonds16

About 2-[3-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethyl]-5-[4-(5-pentyl-1,3-dioxan-2-yl)phenyl]phenyl]ethyl 2-(hydroxymethyl)prop-2-enoate

2-[3-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethyl]-5-[4-(5-pentyl-1,3-dioxan-2-yl)phenyl]phenyl]ethyl 2-(hydroxymethyl)prop-2-enoate (PubChem CID 135164101) has the molecular formula C33H42O8 and a molecular weight of 566.69 g/mol. Its IUPAC name is 2-[3-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethyl]-5-[4-(5-pentyl-1,3-dioxan-2-yl)phenyl]phenyl]ethyl 2-(hydroxymethyl)prop-2-enoate.

Molecular Properties

Compound Name2-[3-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethyl]-5-[4-(5-pentyl-1,3-dioxan-2-yl)phenyl]phenyl]ethyl 2-(hydroxymethyl)prop-2-enoate
PubChem CID135164101
Molecular FormulaC33H42O8
Molecular Weight566.69 g/mol
Exact Mass566.29
IUPAC Name2-[3-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethyl]-5-[4-(5-pentyl-1,3-dioxan-2-yl)phenyl]phenyl]ethyl 2-(hydroxymethyl)prop-2-enoate
SMILESC=C(CO)C(=O)OCCc1cc(CCOC(=O)C(=C)CO)cc(-c2ccc(C3OCC(CCCCC)CO3)cc2)c1
InChIInChI=1S/C33H42O8/c1-4-5-6-7-27-21-40-33(41-22-27)29-10-8-28(9-11-29)30-17-25(12-14-38-31(36)23(2)19-34)16-26(18-30)13-15-39-32(37)24(3)20-35/h8-11,16-18,27,33-35H,2-7,12-15,19-22H2,1H3
InChIKeyLDYUFLFXZWPNNX-UHFFFAOYSA-N
XLogP4.86
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.69
LogP ≤ 54.86
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'}

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Related Compounds

2-[3-[2-(3-hydroxypropanoyloxy)ethyl]-5-[4-(6-pentylnaphthalen-2-yl)phenyl]phenyl]ethyl 2-(hydroxymethyl)prop-2-enoate
CID 163755739
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
6-[4-(5-dodecyl-1,3-dioxan-2-yl)pyridin-1-ium-1-yl]hexyl 2-methylprop-2-enoate
CID 101009950
2-[3-[2-[2-(methylaminomethyl)prop-2-enoyloxy]ethyl]-5-(4-pentylphenyl)phenyl]ethyl 2-(methylaminomethyl)prop-2-enoate
CID 134245630
3-[4-[3-(5-hexyl-1,3-dioxan-2-yl)-4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]phenyl]propyl 2-(methoxymethyl)prop-2-enoate
CID 146668716
[3-[2-(hydroxymethyl)prop-2-enoyloxy]-5-[4-(4-pentylcyclohexyl)phenyl]phenyl] 2-(hydroxymethyl)prop-2-enoate
CID 134244900
[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
4-(5-pentyl-1,3-dioxan-2-yl)benzoyl chloride
CID 14745755
5-pentyl-2-(4-propoxyphenyl)-1,3-dioxane
CID 12924949
2-(4-butoxyphenyl)-5-heptyl-1,3-dioxane
CID 12924962
[3-[2-(hydroxymethyl)prop-2-enoyloxy]-2-[4-[4-[2-(4-pentylcyclohexyl)ethyl]phenyl]phenyl]propyl] 2-(hydroxymethyl)prop-2-enoate
CID 134244596

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethyl]-5-[4-(5-pentyl-1,3-dioxan-2-yl)phenyl]phenyl]ethyl 2-(hydroxymethyl)prop-2-enoate?
The IUPAC name of 2-[3-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethyl]-5-[4-(5-pentyl-1,3-dioxan-2-yl)phenyl]phenyl]ethyl 2-(hydroxymethyl)prop-2-enoate (CID 135164101) is 2-[3-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethyl]-5-[4-(5-pentyl-1,3-dioxan-2-yl)phenyl]phenyl]ethyl 2-(hydroxymethyl)prop-2-enoate.
What is the SMILES notation for 2-[3-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethyl]-5-[4-(5-pentyl-1,3-dioxan-2-yl)phenyl]phenyl]ethyl 2-(hydroxymethyl)prop-2-enoate?
The canonical SMILES for 2-[3-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethyl]-5-[4-(5-pentyl-1,3-dioxan-2-yl)phenyl]phenyl]ethyl 2-(hydroxymethyl)prop-2-enoate is C=C(CO)C(=O)OCCc1cc(CCOC(=O)C(=C)CO)cc(-c2ccc(C3OCC(CCCCC)CO3)cc2)c1.
What is the InChIKey of 2-[3-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethyl]-5-[4-(5-pentyl-1,3-dioxan-2-yl)phenyl]phenyl]ethyl 2-(hydroxymethyl)prop-2-enoate?
The InChIKey is LDYUFLFXZWPNNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42O8/c1-4-5-6-7-27-21-40-33(41-22-27)29-10-8-28(9-11-29)30-17-25(12-14-38-31(36)23(2)19-34)16-26(18-30)13-15-39-32(37)24(3)20-35/h8-11,16-18,27,33-35H,2-7,12-15,19-22H2,1H3.
What are the key properties of 2-[3-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethyl]-5-[4-(5-pentyl-1,3-dioxan-2-yl)phenyl]phenyl]ethyl 2-(hydroxymethyl)prop-2-enoate?
2-[3-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethyl]-5-[4-(5-pentyl-1,3-dioxan-2-yl)phenyl]phenyl]ethyl 2-(hydroxymethyl)prop-2-enoate has a molecular weight of 566.69 g/mol, XLogP of 4.86, 16 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]ethyl]-5-[4-(5-pentyl-1,3-dioxan-2-yl)phenyl]phenyl]ethyl 2-(hydroxymethyl)prop-2-enoate is sourced from PubChem (CID 135164101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).