12-(4-hydroxy-3-methoxyphenyl)-10-oxododec-8-enoic acid

C19H26O5 — CID 85050083

IUPAC12-(4-hydroxy-3-methoxyphenyl)-10-oxododec-8-enoic acid
SMILESCOc1cc(CCC(=O)C=CCCCCCCC(=O)O)ccc1O
InChIInChI=1S/C19H26O5/c1-24-18-14-15(11-13-17(18)21)10-12-16(20)8-6-4-2-3-5-7-9-19(22)23/h6,8,11,13-14,21H,2-5,7,9-10,12H2,1H3,(H,22,23)
InChIKeyDQJSOUBSLPWBSP-UHFFFAOYSA-N
MW334.41 g/mol
LogP3.88
Rot. Bonds12

About 12-(4-hydroxy-3-methoxyphenyl)-10-oxododec-8-enoic acid

12-(4-hydroxy-3-methoxyphenyl)-10-oxododec-8-enoic acid (PubChem CID 85050083) has the molecular formula C19H26O5 and a molecular weight of 334.41 g/mol. Its IUPAC name is 12-(4-hydroxy-3-methoxyphenyl)-10-oxododec-8-enoic acid.

Molecular Properties

Compound Name12-(4-hydroxy-3-methoxyphenyl)-10-oxododec-8-enoic acid
PubChem CID85050083
Molecular FormulaC19H26O5
Molecular Weight334.41 g/mol
Exact Mass334.18
IUPAC Name12-(4-hydroxy-3-methoxyphenyl)-10-oxododec-8-enoic acid
SMILESCOc1cc(CCC(=O)C=CCCCCCCC(=O)O)ccc1O
InChIInChI=1S/C19H26O5/c1-24-18-14-15(11-13-17(18)21)10-12-16(20)8-6-4-2-3-5-7-9-19(22)23/h6,8,11,13-14,21H,2-5,7,9-10,12H2,1H3,(H,22,23)
InChIKeyDQJSOUBSLPWBSP-UHFFFAOYSA-N
XLogP3.88
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.41
LogP ≤ 53.88
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'}

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Related Compounds

(Z)-1,7-bis(4-hydroxy-3-methoxyphenyl)hept-4-en-3-one
CID 91715816
8-(4-hydroxy-3-methoxyphenyl)octanoic acid
CID 25005890
(E)-1-(4-hydroxy-3,5-dimethoxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)hept-4-en-3-one
CID 5318568
(E)-1-(4-hydroxy-3-methoxyphenyl)hept-4-en-3-one
CID 10130870
ethyl (E)-12-[3-methoxy-4-(2-methylpropanoyloxy)phenyl]-10-oxododec-8-enoate
CID 58685901
(E)-1-(3,4-dihydroxyphenyl)-5-(4-hydroxy-3-methoxyphenyl)pent-1-en-3-one
CID 71681706
4-[(4-hydroxy-3-methoxyphenyl)methoxymethyl]-2-methoxyphenol;nonanoic acid
CID 155414838
(4Z,6E)-5-hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-4,6-dien-3-one
CID 5372374
6-(3,4-dimethoxyphenyl)hexanoic acid
CID 4577343
(E,6R)-6-hydroxy-1-(4-hydroxy-3-methoxyphenyl)dodec-4-en-3-one
CID 163096599
1-(4-hydroxy-3-methoxyphenyl)hexadecane-3,14-dione
CID 70011892
(6R)-6-hydroxy-1-(4-hydroxy-3-methoxyphenyl)dec-4-en-3-one
CID 162944026

Frequently Asked Questions

What is the IUPAC name of 12-(4-hydroxy-3-methoxyphenyl)-10-oxododec-8-enoic acid?
The IUPAC name of 12-(4-hydroxy-3-methoxyphenyl)-10-oxododec-8-enoic acid (CID 85050083) is 12-(4-hydroxy-3-methoxyphenyl)-10-oxododec-8-enoic acid.
What is the SMILES notation for 12-(4-hydroxy-3-methoxyphenyl)-10-oxododec-8-enoic acid?
The canonical SMILES for 12-(4-hydroxy-3-methoxyphenyl)-10-oxododec-8-enoic acid is COc1cc(CCC(=O)C=CCCCCCCC(=O)O)ccc1O.
What is the InChIKey of 12-(4-hydroxy-3-methoxyphenyl)-10-oxododec-8-enoic acid?
The InChIKey is DQJSOUBSLPWBSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26O5/c1-24-18-14-15(11-13-17(18)21)10-12-16(20)8-6-4-2-3-5-7-9-19(22)23/h6,8,11,13-14,21H,2-5,7,9-10,12H2,1H3,(H,22,23).
What are the key properties of 12-(4-hydroxy-3-methoxyphenyl)-10-oxododec-8-enoic acid?
12-(4-hydroxy-3-methoxyphenyl)-10-oxododec-8-enoic acid has a molecular weight of 334.41 g/mol, XLogP of 3.88, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(4-hydroxy-3-methoxyphenyl)-10-oxododec-8-enoic acid is sourced from PubChem (CID 85050083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).