[3-hydroxy-2-(9-methyldecyl)-5-pentylphenyl] 15-(3-chloro-4-hydroxyphenyl)pentadeca-2,4,6,8,10,12,14-heptaenoate

C43H55ClO4 — CID 163052284

IUPAC[3-hydroxy-2-(9-methyldecyl)-5-pentylphenyl] 15-(3-chloro-4-hydroxyphenyl)pentadeca-2,4,6,8,10,12,14-heptaenoate
SMILESCCCCCc1cc(O)c(CCCCCCCCC(C)C)c(OC(=O)C=CC=CC=CC=CC=CC=CC=Cc2ccc(O)c(Cl)c2)c1
InChIInChI=1S/C43H55ClO4/c1-4-5-20-27-37-33-41(46)38(28-23-18-15-14-16-21-25-35(2)3)42(34-37)48-43(47)29-24-19-13-11-9-7-6-8-10-12-17-22-26-36-30-31-40(45)39(44)32-36/h6-13,17,19,22,24,26,29-35,45-46H,4-5,14-16,18,20-21,23,25,27-28H2,1-3H3
InChIKeyMOQRGTHMDIJREJ-UHFFFAOYSA-N
MW671.36 g/mol
LogP12.37
Rot. Bonds22

About [3-hydroxy-2-(9-methyldecyl)-5-pentylphenyl] 15-(3-chloro-4-hydroxyphenyl)pentadeca-2,4,6,8,10,12,14-heptaenoate

[3-hydroxy-2-(9-methyldecyl)-5-pentylphenyl] 15-(3-chloro-4-hydroxyphenyl)pentadeca-2,4,6,8,10,12,14-heptaenoate (PubChem CID 163052284) has the molecular formula C43H55ClO4 and a molecular weight of 671.36 g/mol. Its IUPAC name is [3-hydroxy-2-(9-methyldecyl)-5-pentylphenyl] 15-(3-chloro-4-hydroxyphenyl)pentadeca-2,4,6,8,10,12,14-heptaenoate.

Molecular Properties

Compound Name[3-hydroxy-2-(9-methyldecyl)-5-pentylphenyl] 15-(3-chloro-4-hydroxyphenyl)pentadeca-2,4,6,8,10,12,14-heptaenoate
PubChem CID163052284
Molecular FormulaC43H55ClO4
Molecular Weight671.36 g/mol
Exact Mass670.38
IUPAC Name[3-hydroxy-2-(9-methyldecyl)-5-pentylphenyl] 15-(3-chloro-4-hydroxyphenyl)pentadeca-2,4,6,8,10,12,14-heptaenoate
SMILESCCCCCc1cc(O)c(CCCCCCCCC(C)C)c(OC(=O)C=CC=CC=CC=CC=CC=CC=Cc2ccc(O)c(Cl)c2)c1
InChIInChI=1S/C43H55ClO4/c1-4-5-20-27-37-33-41(46)38(28-23-18-15-14-16-21-25-35(2)3)42(34-37)48-43(47)29-24-19-13-11-9-7-6-8-10-12-17-22-26-36-30-31-40(45)39(44)32-36/h6-13,17,19,22,24,26,29-35,45-46H,4-5,14-16,18,20-21,23,25,27-28H2,1-3H3
InChIKeyMOQRGTHMDIJREJ-UHFFFAOYSA-N
XLogP12.37
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.36
LogP ≤ 512.37
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

[2-decyl-3-hydroxy-5-(4-methylpentyl)phenyl] 11-(4-hydroxyphenyl)undeca-2,4,6,8,10-pentaenoate
CID 163036348
(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
[3-methoxy-2-(9-methyldecyl)-5-(4-methylpentyl)phenyl] 17-(4-methoxyphenyl)heptadeca-2,4,6,8,10,12,14,16-octaenoate
CID 613626
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
nonan-2-yl 3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 75576335
pentadecan-2-yl 3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 145371433
(2-decyl-3-methoxy-5-pentylphenyl) 13-(3-chloro-4-methoxyphenyl)tridecanoate
CID 630556
2-methyloctyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 130440795
7-methyloctyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 130440796
2-methyl-4-(6-methylheptyl)phenol
CID 154140199

Frequently Asked Questions

What is the IUPAC name of [3-hydroxy-2-(9-methyldecyl)-5-pentylphenyl] 15-(3-chloro-4-hydroxyphenyl)pentadeca-2,4,6,8,10,12,14-heptaenoate?
The IUPAC name of [3-hydroxy-2-(9-methyldecyl)-5-pentylphenyl] 15-(3-chloro-4-hydroxyphenyl)pentadeca-2,4,6,8,10,12,14-heptaenoate (CID 163052284) is [3-hydroxy-2-(9-methyldecyl)-5-pentylphenyl] 15-(3-chloro-4-hydroxyphenyl)pentadeca-2,4,6,8,10,12,14-heptaenoate.
What is the SMILES notation for [3-hydroxy-2-(9-methyldecyl)-5-pentylphenyl] 15-(3-chloro-4-hydroxyphenyl)pentadeca-2,4,6,8,10,12,14-heptaenoate?
The canonical SMILES for [3-hydroxy-2-(9-methyldecyl)-5-pentylphenyl] 15-(3-chloro-4-hydroxyphenyl)pentadeca-2,4,6,8,10,12,14-heptaenoate is CCCCCc1cc(O)c(CCCCCCCCC(C)C)c(OC(=O)C=CC=CC=CC=CC=CC=CC=Cc2ccc(O)c(Cl)c2)c1.
What is the InChIKey of [3-hydroxy-2-(9-methyldecyl)-5-pentylphenyl] 15-(3-chloro-4-hydroxyphenyl)pentadeca-2,4,6,8,10,12,14-heptaenoate?
The InChIKey is MOQRGTHMDIJREJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H55ClO4/c1-4-5-20-27-37-33-41(46)38(28-23-18-15-14-16-21-25-35(2)3)42(34-37)48-43(47)29-24-19-13-11-9-7-6-8-10-12-17-22-26-36-30-31-40(45)39(44)32-36/h6-13,17,19,22,24,26,29-35,45-46H,4-5,14-16,18,20-21,23,25,27-28H2,1-3H3.
What are the key properties of [3-hydroxy-2-(9-methyldecyl)-5-pentylphenyl] 15-(3-chloro-4-hydroxyphenyl)pentadeca-2,4,6,8,10,12,14-heptaenoate?
[3-hydroxy-2-(9-methyldecyl)-5-pentylphenyl] 15-(3-chloro-4-hydroxyphenyl)pentadeca-2,4,6,8,10,12,14-heptaenoate has a molecular weight of 671.36 g/mol, XLogP of 12.37, 22 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-hydroxy-2-(9-methyldecyl)-5-pentylphenyl] 15-(3-chloro-4-hydroxyphenyl)pentadeca-2,4,6,8,10,12,14-heptaenoate is sourced from PubChem (CID 163052284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).