[7-[4-(4-heptylcyclohexyl)phenyl]-4-[2-(hydroxymethyl)prop-2-enoyloxy]naphthalen-2-yl] 2-(hydroxymethyl)prop-2-enoate

C37H44O6 — CID 135164114

IUPAC[7-[4-(4-heptylcyclohexyl)phenyl]-4-[2-(hydroxymethyl)prop-2-enoyloxy]naphthalen-2-yl] 2-(hydroxymethyl)prop-2-enoate
SMILESC=C(CO)C(=O)Oc1cc(OC(=O)C(=C)CO)c2ccc(-c3ccc(C4CCC(CCCCCCC)CC4)cc3)cc2c1
InChIInChI=1S/C37H44O6/c1-4-5-6-7-8-9-27-10-12-28(13-11-27)29-14-16-30(17-15-29)31-18-19-34-32(20-31)21-33(42-36(40)25(2)23-38)22-35(34)43-37(41)26(3)24-39/h14-22,27-28,38-39H,2-13,23-24H2,1H3
InChIKeyPLTBJCVGCUCWRE-UHFFFAOYSA-N
MW584.75 g/mol
LogP8.05
Rot. Bonds14

About [7-[4-(4-heptylcyclohexyl)phenyl]-4-[2-(hydroxymethyl)prop-2-enoyloxy]naphthalen-2-yl] 2-(hydroxymethyl)prop-2-enoate

[7-[4-(4-heptylcyclohexyl)phenyl]-4-[2-(hydroxymethyl)prop-2-enoyloxy]naphthalen-2-yl] 2-(hydroxymethyl)prop-2-enoate (PubChem CID 135164114) has the molecular formula C37H44O6 and a molecular weight of 584.75 g/mol. Its IUPAC name is [7-[4-(4-heptylcyclohexyl)phenyl]-4-[2-(hydroxymethyl)prop-2-enoyloxy]naphthalen-2-yl] 2-(hydroxymethyl)prop-2-enoate.

Molecular Properties

Compound Name[7-[4-(4-heptylcyclohexyl)phenyl]-4-[2-(hydroxymethyl)prop-2-enoyloxy]naphthalen-2-yl] 2-(hydroxymethyl)prop-2-enoate
PubChem CID135164114
Molecular FormulaC37H44O6
Molecular Weight584.75 g/mol
Exact Mass584.31
IUPAC Name[7-[4-(4-heptylcyclohexyl)phenyl]-4-[2-(hydroxymethyl)prop-2-enoyloxy]naphthalen-2-yl] 2-(hydroxymethyl)prop-2-enoate
SMILESC=C(CO)C(=O)Oc1cc(OC(=O)C(=C)CO)c2ccc(-c3ccc(C4CCC(CCCCCCC)CC4)cc3)cc2c1
InChIInChI=1S/C37H44O6/c1-4-5-6-7-8-9-27-10-12-28(13-11-27)29-14-16-30(17-15-29)31-18-19-34-32(20-31)21-33(42-36(40)25(2)23-38)22-35(34)43-37(41)26(3)24-39/h14-22,27-28,38-39H,2-13,23-24H2,1H3
InChIKeyPLTBJCVGCUCWRE-UHFFFAOYSA-N
XLogP8.05
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.75
LogP ≤ 58.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[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
[4-[4-[2-(methoxymethyl)prop-2-enoyloxy]phenyl]-2-[2-(4-pentylcyclohexyl)ethyl]phenyl] 2-(hydroxymethyl)prop-2-enoate
CID 146667924
[4-(4-prop-2-enoyloxyphenyl)-2-[4-(4-propylcyclohexyl)phenyl]phenyl] 2-(hydroxymethyl)prop-2-enoate
CID 146668025
[4-[4-(4-octylcyclohexyl)phenyl]phenyl] acetate
CID 20539279
[2-[4-(4-heptylcyclohexyl)phenyl]-3-[2-(hydroxymethyl)prop-2-enoyloxy]propyl] 2-(hydroxymethyl)prop-2-enoate
CID 138529321
1-(4-octylcyclohexyl)-4-[4-(4-pentylcyclohexyl)phenyl]benzene
CID 20538109
1-(4-heptylcyclohexyl)-4-[4-(4-heptylcyclohexyl)phenyl]benzene
CID 20538283
1-(4-hexylcyclohexyl)-4-[4-(4-hexylcyclohexyl)phenyl]benzene
CID 20538420
1-methoxy-4-[4-(4-octylcyclohexyl)phenyl]benzene
CID 20539339
[2-[4-(4-heptylcyclohexyl)phenyl]-3-hydroxy-2-methylpropyl] 2-(hydroxymethyl)prop-2-enoate
CID 145411625
[3-[2-(methoxymethyl)prop-2-enoyloxy]-2-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]propyl] 2-(hydroxymethyl)prop-2-enoate
CID 138711126

Frequently Asked Questions

What is the IUPAC name of [7-[4-(4-heptylcyclohexyl)phenyl]-4-[2-(hydroxymethyl)prop-2-enoyloxy]naphthalen-2-yl] 2-(hydroxymethyl)prop-2-enoate?
The IUPAC name of [7-[4-(4-heptylcyclohexyl)phenyl]-4-[2-(hydroxymethyl)prop-2-enoyloxy]naphthalen-2-yl] 2-(hydroxymethyl)prop-2-enoate (CID 135164114) is [7-[4-(4-heptylcyclohexyl)phenyl]-4-[2-(hydroxymethyl)prop-2-enoyloxy]naphthalen-2-yl] 2-(hydroxymethyl)prop-2-enoate.
What is the SMILES notation for [7-[4-(4-heptylcyclohexyl)phenyl]-4-[2-(hydroxymethyl)prop-2-enoyloxy]naphthalen-2-yl] 2-(hydroxymethyl)prop-2-enoate?
The canonical SMILES for [7-[4-(4-heptylcyclohexyl)phenyl]-4-[2-(hydroxymethyl)prop-2-enoyloxy]naphthalen-2-yl] 2-(hydroxymethyl)prop-2-enoate is C=C(CO)C(=O)Oc1cc(OC(=O)C(=C)CO)c2ccc(-c3ccc(C4CCC(CCCCCCC)CC4)cc3)cc2c1.
What is the InChIKey of [7-[4-(4-heptylcyclohexyl)phenyl]-4-[2-(hydroxymethyl)prop-2-enoyloxy]naphthalen-2-yl] 2-(hydroxymethyl)prop-2-enoate?
The InChIKey is PLTBJCVGCUCWRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H44O6/c1-4-5-6-7-8-9-27-10-12-28(13-11-27)29-14-16-30(17-15-29)31-18-19-34-32(20-31)21-33(42-36(40)25(2)23-38)22-35(34)43-37(41)26(3)24-39/h14-22,27-28,38-39H,2-13,23-24H2,1H3.
What are the key properties of [7-[4-(4-heptylcyclohexyl)phenyl]-4-[2-(hydroxymethyl)prop-2-enoyloxy]naphthalen-2-yl] 2-(hydroxymethyl)prop-2-enoate?
[7-[4-(4-heptylcyclohexyl)phenyl]-4-[2-(hydroxymethyl)prop-2-enoyloxy]naphthalen-2-yl] 2-(hydroxymethyl)prop-2-enoate has a molecular weight of 584.75 g/mol, XLogP of 8.05, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [7-[4-(4-heptylcyclohexyl)phenyl]-4-[2-(hydroxymethyl)prop-2-enoyloxy]naphthalen-2-yl] 2-(hydroxymethyl)prop-2-enoate is sourced from PubChem (CID 135164114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).