2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-hydroxy-6-methoxy-5-pentylcyclohexa-2,4-dien-1-one

C22H34O3 — CID 177067657

IUPAC2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-hydroxy-6-methoxy-5-pentylcyclohexa-2,4-dien-1-one
SMILESCCCCCC1=CC(O)=C(C/C=C(\C)CCC=C(C)C)C(=O)C1OC
InChIInChI=1S/C22H34O3/c1-6-7-8-12-18-15-20(23)19(21(24)22(18)25-5)14-13-17(4)11-9-10-16(2)3/h10,13,15,22-23H,6-9,11-12,14H2,1-5H3/b17-13+
InChIKeyBOGZOHBMRXFNCH-GHRIWEEISA-N
MW346.51 g/mol
LogP5.99
Rot. Bonds10

About 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-hydroxy-6-methoxy-5-pentylcyclohexa-2,4-dien-1-one

2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-hydroxy-6-methoxy-5-pentylcyclohexa-2,4-dien-1-one (PubChem CID 177067657) has the molecular formula C22H34O3 and a molecular weight of 346.51 g/mol. Its IUPAC name is 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-hydroxy-6-methoxy-5-pentylcyclohexa-2,4-dien-1-one.

Molecular Properties

Compound Name2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-hydroxy-6-methoxy-5-pentylcyclohexa-2,4-dien-1-one
PubChem CID177067657
Molecular FormulaC22H34O3
Molecular Weight346.51 g/mol
Exact Mass346.25
IUPAC Name2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-hydroxy-6-methoxy-5-pentylcyclohexa-2,4-dien-1-one
SMILESCCCCCC1=CC(O)=C(C/C=C(\C)CCC=C(C)C)C(=O)C1OC
InChIInChI=1S/C22H34O3/c1-6-7-8-12-18-15-20(23)19(21(24)22(18)25-5)14-13-17(4)11-9-10-16(2)3/h10,13,15,22-23H,6-9,11-12,14H2,1-5H3/b17-13+
InChIKeyBOGZOHBMRXFNCH-GHRIWEEISA-N
XLogP5.99
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.51
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[5-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-fluoro-4-hydroxy-6-oxo-2-pentylcyclohexa-2,4-dien-1-yl] acetate
CID 177067661
Palmitoyl oxine
CID 129849669
Oxo-heptadecylresorcinol
CID 129849924
2-(4-Hydroxyhex-5-enyl)-6,6-dimethoxycyclohexa-2,4-dien-1-one
CID 146166017
2H-1-Benzoxacyclohexadecin-16(18aH)-one, 3,4,5,6,7,8,9,10,11,12,13,14-dodecahydro-18,18a-dihydroxy-2-methyl-
CID 579930
2-(10-Hydroxydecyl)-5,6-dimethoxy-3-methyl-4-methylidenecyclohexa-2,5-dien-1-one
CID 68029149
2-[(5Z,10Z)-12-hydroxydodeca-5,10-dienyl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione
CID 70511427
2-(12-Hydroxydodeca-5,10-dienyl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione
CID 70511432
2-Dodecyl-4-hydroxy-5-(3,4,5-trihydroxycyclohexa-1,5-dien-1-yl)furan-3-one
CID 70843826
2-[2-(2-Methoxypropanoyl)undec-1-enyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione
CID 121285151
(2E)-2-[(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methylidene]tetradecanoic acid
CID 140391961
(2E)-2-[(2-ethyl-4,5-dimethoxy-3,6-dioxocyclohexa-1,4-dien-1-yl)methylidene]undecanoic acid
CID 141577569

Frequently Asked Questions

What is the IUPAC name of 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-hydroxy-6-methoxy-5-pentylcyclohexa-2,4-dien-1-one?
The IUPAC name of 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-hydroxy-6-methoxy-5-pentylcyclohexa-2,4-dien-1-one (CID 177067657) is 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-hydroxy-6-methoxy-5-pentylcyclohexa-2,4-dien-1-one.
What is the SMILES notation for 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-hydroxy-6-methoxy-5-pentylcyclohexa-2,4-dien-1-one?
The canonical SMILES for 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-hydroxy-6-methoxy-5-pentylcyclohexa-2,4-dien-1-one is CCCCCC1=CC(O)=C(C/C=C(\C)CCC=C(C)C)C(=O)C1OC.
What is the InChIKey of 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-hydroxy-6-methoxy-5-pentylcyclohexa-2,4-dien-1-one?
The InChIKey is BOGZOHBMRXFNCH-GHRIWEEISA-N. The full InChI is InChI=1S/C22H34O3/c1-6-7-8-12-18-15-20(23)19(21(24)22(18)25-5)14-13-17(4)11-9-10-16(2)3/h10,13,15,22-23H,6-9,11-12,14H2,1-5H3/b17-13+.
What are the key properties of 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-hydroxy-6-methoxy-5-pentylcyclohexa-2,4-dien-1-one?
2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-hydroxy-6-methoxy-5-pentylcyclohexa-2,4-dien-1-one has a molecular weight of 346.51 g/mol, XLogP of 5.99, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-hydroxy-6-methoxy-5-pentylcyclohexa-2,4-dien-1-one is sourced from PubChem (CID 177067657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).