[2-decyl-3-hydroxy-5-(4-methylpentyl)phenyl] 11-(4-hydroxyphenyl)undeca-2,4,6,8,10-pentaenoate

C39H52O4 — CID 163036348

IUPAC[2-decyl-3-hydroxy-5-(4-methylpentyl)phenyl] 11-(4-hydroxyphenyl)undeca-2,4,6,8,10-pentaenoate
SMILESCCCCCCCCCCc1c(O)cc(CCCC(C)C)cc1OC(=O)C=CC=CC=CC=CC=Cc1ccc(O)cc1
InChIInChI=1S/C39H52O4/c1-4-5-6-7-8-12-15-18-24-36-37(41)30-34(23-20-21-32(2)3)31-38(36)43-39(42)25-19-16-13-10-9-11-14-17-22-33-26-28-35(40)29-27-33/h9-11,13-14,16-17,19,22,25-32,40-41H,4-8,12,15,18,20-21,23-24H2,1-3H3
InChIKeyBXCCZKVECWBUJG-UHFFFAOYSA-N
MW584.84 g/mol
LogP10.60
Rot. Bonds20

About [2-decyl-3-hydroxy-5-(4-methylpentyl)phenyl] 11-(4-hydroxyphenyl)undeca-2,4,6,8,10-pentaenoate

[2-decyl-3-hydroxy-5-(4-methylpentyl)phenyl] 11-(4-hydroxyphenyl)undeca-2,4,6,8,10-pentaenoate (PubChem CID 163036348) has the molecular formula C39H52O4 and a molecular weight of 584.84 g/mol. Its IUPAC name is [2-decyl-3-hydroxy-5-(4-methylpentyl)phenyl] 11-(4-hydroxyphenyl)undeca-2,4,6,8,10-pentaenoate.

Molecular Properties

Compound Name[2-decyl-3-hydroxy-5-(4-methylpentyl)phenyl] 11-(4-hydroxyphenyl)undeca-2,4,6,8,10-pentaenoate
PubChem CID163036348
Molecular FormulaC39H52O4
Molecular Weight584.84 g/mol
Exact Mass584.39
IUPAC Name[2-decyl-3-hydroxy-5-(4-methylpentyl)phenyl] 11-(4-hydroxyphenyl)undeca-2,4,6,8,10-pentaenoate
SMILESCCCCCCCCCCc1c(O)cc(CCCC(C)C)cc1OC(=O)C=CC=CC=CC=CC=Cc1ccc(O)cc1
InChIInChI=1S/C39H52O4/c1-4-5-6-7-8-12-15-18-24-36-37(41)30-34(23-20-21-32(2)3)31-38(36)43-39(42)25-19-16-13-10-9-11-14-17-22-33-26-28-35(40)29-27-33/h9-11,13-14,16-17,19,22,25-32,40-41H,4-8,12,15,18,20-21,23-24H2,1-3H3
InChIKeyBXCCZKVECWBUJG-UHFFFAOYSA-N
XLogP10.60
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.84
LogP ≤ 510.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

[3-hydroxy-2-(9-methyldecyl)-5-pentylphenyl] 15-(3-chloro-4-hydroxyphenyl)pentadeca-2,4,6,8,10,12,14-heptaenoate
CID 163052284
[3-methoxy-2-(9-methyldecyl)-5-(4-methylpentyl)phenyl] 17-(4-methoxyphenyl)heptadeca-2,4,6,8,10,12,14,16-octaenoate
CID 613626
(2-decyl-3-methoxy-5-pentylphenyl) (2E,4E,6E,8E,10E,12E,14E)-15-(3-chloro-4-methoxyphenyl)pentadeca-2,4,6,8,10,12,14-heptaenoate
CID 101288355
[3-methoxy-2-(9-methyldecyl)-5-(4-methylpentyl)phenyl] (2E,4E,6E,8E,10E,12E,14E)-15-(3,5-dichloro-4-methoxyphenyl)pentadeca-2,4,6,8,10,12,14-heptaenoate
CID 5376346
1-O-(3,5-dihydroxyphenyl) 2-O-[2-[(3S)-3,7-dimethyloctyl]-3-hydroxy-5-pentylphenyl] oxalate;1-O-(3,5-dihydroxyphenyl) 2-O-[2-[(3R)-3,7-dimethyloctyl]-3-hydroxy-5-pentylphenyl] oxalate
CID 172870156
2-decyl-5-nonylbenzene-1,3-diol
CID 174774661
1-decyl-4-[4-(4-octylphenyl)buta-1,3-dienyl]benzene
CID 173328821
5-[(E)-2-(4-hydroxyphenyl)ethenyl]benzene-1,3-diol;(2E,4E,6E,8E,10E)-icosa-2,4,6,8,10-pentaenoic acid
CID 25189638
ethyl 3-(4-hexylphenyl)prop-2-enoate
CID 72756118
ethyl (Z)-3-(4-hexylphenyl)prop-2-enoate
CID 11219172
5-(4-methylpentyl)-2-undecan-2-ylbenzene-1,3-diol
CID 150677292
(2-butyl-3-hydroxy-5-pentylphenyl) hydrogen sulfate
CID 132558505

Frequently Asked Questions

What is the IUPAC name of [2-decyl-3-hydroxy-5-(4-methylpentyl)phenyl] 11-(4-hydroxyphenyl)undeca-2,4,6,8,10-pentaenoate?
The IUPAC name of [2-decyl-3-hydroxy-5-(4-methylpentyl)phenyl] 11-(4-hydroxyphenyl)undeca-2,4,6,8,10-pentaenoate (CID 163036348) is [2-decyl-3-hydroxy-5-(4-methylpentyl)phenyl] 11-(4-hydroxyphenyl)undeca-2,4,6,8,10-pentaenoate.
What is the SMILES notation for [2-decyl-3-hydroxy-5-(4-methylpentyl)phenyl] 11-(4-hydroxyphenyl)undeca-2,4,6,8,10-pentaenoate?
The canonical SMILES for [2-decyl-3-hydroxy-5-(4-methylpentyl)phenyl] 11-(4-hydroxyphenyl)undeca-2,4,6,8,10-pentaenoate is CCCCCCCCCCc1c(O)cc(CCCC(C)C)cc1OC(=O)C=CC=CC=CC=CC=Cc1ccc(O)cc1.
What is the InChIKey of [2-decyl-3-hydroxy-5-(4-methylpentyl)phenyl] 11-(4-hydroxyphenyl)undeca-2,4,6,8,10-pentaenoate?
The InChIKey is BXCCZKVECWBUJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H52O4/c1-4-5-6-7-8-12-15-18-24-36-37(41)30-34(23-20-21-32(2)3)31-38(36)43-39(42)25-19-16-13-10-9-11-14-17-22-33-26-28-35(40)29-27-33/h9-11,13-14,16-17,19,22,25-32,40-41H,4-8,12,15,18,20-21,23-24H2,1-3H3.
What are the key properties of [2-decyl-3-hydroxy-5-(4-methylpentyl)phenyl] 11-(4-hydroxyphenyl)undeca-2,4,6,8,10-pentaenoate?
[2-decyl-3-hydroxy-5-(4-methylpentyl)phenyl] 11-(4-hydroxyphenyl)undeca-2,4,6,8,10-pentaenoate has a molecular weight of 584.84 g/mol, XLogP of 10.60, 20 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-decyl-3-hydroxy-5-(4-methylpentyl)phenyl] 11-(4-hydroxyphenyl)undeca-2,4,6,8,10-pentaenoate is sourced from PubChem (CID 163036348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).