2-heptadeca-1,8-dienyl-3-methylnaphthalene-1,4-diol

C28H40O2 — CID 91097047

IUPAC2-heptadeca-1,8-dienyl-3-methylnaphthalene-1,4-diol
SMILESCCCCCCCCC=CCCCCCC=Cc1c(C)c(O)c2ccccc2c1O
InChIInChI=1S/C28H40O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-24-23(2)27(29)25-21-18-19-22-26(25)28(24)30/h10-11,17-22,29-30H,3-9,12-16H2,1-2H3
InChIKeyPFXFZSWYGZFSKJ-UHFFFAOYSA-N
MW408.63 g/mol
LogP8.83
Rot. Bonds14

About 2-heptadeca-1,8-dienyl-3-methylnaphthalene-1,4-diol

2-heptadeca-1,8-dienyl-3-methylnaphthalene-1,4-diol (PubChem CID 91097047) has the molecular formula C28H40O2 and a molecular weight of 408.63 g/mol. Its IUPAC name is 2-heptadeca-1,8-dienyl-3-methylnaphthalene-1,4-diol.

Molecular Properties

Compound Name2-heptadeca-1,8-dienyl-3-methylnaphthalene-1,4-diol
PubChem CID91097047
Molecular FormulaC28H40O2
Molecular Weight408.63 g/mol
Exact Mass408.30
IUPAC Name2-heptadeca-1,8-dienyl-3-methylnaphthalene-1,4-diol
SMILESCCCCCCCCC=CCCCCCC=Cc1c(C)c(O)c2ccccc2c1O
InChIInChI=1S/C28H40O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-24-23(2)27(29)25-21-18-19-22-26(25)28(24)30/h10-11,17-22,29-30H,3-9,12-16H2,1-2H3
InChIKeyPFXFZSWYGZFSKJ-UHFFFAOYSA-N
XLogP8.83
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.63
LogP ≤ 58.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-1-octadec-1-enyl-9H-carbazole-3,4-diol
CID 91061625
2-(3-aminoprop-1-enyl)-3-methylnaphthalene-1,4-diol
CID 90809969
(E)-6-(1,4-dihydroxy-3-methylnaphthalen-2-yl)-N-[3-[3-[[(E)-6-(1,4-dihydroxy-3-methylnaphthalen-2-yl)hex-5-enoyl]amino]propylamino]propyl]hex-5-enamide
CID 91931545
1,2,4-trimethyl-3-oct-1-enylbenzene
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2-[(E)-hept-1-enyl]-1,3-dimethylbenzene
CID 102152874
1-[(E)-dec-1-enyl]naphthalene
CID 11807631
3-dec-1-enylbenzene-1,2-diol
CID 139606028
1-[(E)-tetradec-1-enyl]naphthalene
CID 101307495
3-hept-1-enyl-2-methylphenol
CID 140713587
acetylene;2-methyl-3-[(E)-non-1-enyl]phenol
CID 142088594
[(E)-octadec-1-enyl]benzene
CID 22722345

Frequently Asked Questions

What is the IUPAC name of 2-heptadeca-1,8-dienyl-3-methylnaphthalene-1,4-diol?
The IUPAC name of 2-heptadeca-1,8-dienyl-3-methylnaphthalene-1,4-diol (CID 91097047) is 2-heptadeca-1,8-dienyl-3-methylnaphthalene-1,4-diol.
What is the SMILES notation for 2-heptadeca-1,8-dienyl-3-methylnaphthalene-1,4-diol?
The canonical SMILES for 2-heptadeca-1,8-dienyl-3-methylnaphthalene-1,4-diol is CCCCCCCCC=CCCCCCC=Cc1c(C)c(O)c2ccccc2c1O.
What is the InChIKey of 2-heptadeca-1,8-dienyl-3-methylnaphthalene-1,4-diol?
The InChIKey is PFXFZSWYGZFSKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-24-23(2)27(29)25-21-18-19-22-26(25)28(24)30/h10-11,17-22,29-30H,3-9,12-16H2,1-2H3.
What are the key properties of 2-heptadeca-1,8-dienyl-3-methylnaphthalene-1,4-diol?
2-heptadeca-1,8-dienyl-3-methylnaphthalene-1,4-diol has a molecular weight of 408.63 g/mol, XLogP of 8.83, 14 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-heptadeca-1,8-dienyl-3-methylnaphthalene-1,4-diol is sourced from PubChem (CID 91097047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).