4-[(1S)-3-methylcyclohex-2-en-1-yl]-5-pentylbenzene-1,3-diol

C18H26O2 — CID 153373534

IUPAC4-[(1S)-3-methylcyclohex-2-en-1-yl]-5-pentylbenzene-1,3-diol
SMILESCCCCCc1cc(O)cc(O)c1[C@@H]1C=C(C)CCC1
InChIInChI=1S/C18H26O2/c1-3-4-5-8-15-11-16(19)12-17(20)18(15)14-9-6-7-13(2)10-14/h10-12,14,19-20H,3-9H2,1-2H3/t14-/m0/s1
InChIKeyDJCHWARPLGSYBA-AWEZNQCLSA-N
MW274.40 g/mol
LogP5.04
Rot. Bonds5

About 4-[(1S)-3-methylcyclohex-2-en-1-yl]-5-pentylbenzene-1,3-diol

4-[(1S)-3-methylcyclohex-2-en-1-yl]-5-pentylbenzene-1,3-diol (PubChem CID 153373534) has the molecular formula C18H26O2 and a molecular weight of 274.40 g/mol. Its IUPAC name is 4-[(1S)-3-methylcyclohex-2-en-1-yl]-5-pentylbenzene-1,3-diol.

Molecular Properties

Compound Name4-[(1S)-3-methylcyclohex-2-en-1-yl]-5-pentylbenzene-1,3-diol
PubChem CID153373534
Molecular FormulaC18H26O2
Molecular Weight274.40 g/mol
Exact Mass274.19
IUPAC Name4-[(1S)-3-methylcyclohex-2-en-1-yl]-5-pentylbenzene-1,3-diol
SMILESCCCCCc1cc(O)cc(O)c1[C@@H]1C=C(C)CCC1
InChIInChI=1S/C18H26O2/c1-3-4-5-8-15-11-16(19)12-17(20)18(15)14-9-6-7-13(2)10-14/h10-12,14,19-20H,3-9H2,1-2H3/t14-/m0/s1
InChIKeyDJCHWARPLGSYBA-AWEZNQCLSA-N
XLogP5.04
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500274.40
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

4-[(1S)-3-methylcyclohex-2-en-1-yl]-5-pentylbenzene-1,3-diol;prop-1-ene
CID 153373533
2-(3-methylcyclohex-2-en-1-yl)-4-methylsulfonyl-5-pentylbenzene-1,3-diol
CID 155576080
5-decyl-2-(3-methylcyclohex-2-en-1-yl)benzene-1,3-diol;prop-1-ene
CID 155724419
methyl 2,4-dihydroxy-3-(3-methylcyclohex-2-en-1-yl)-6-pentylbenzoate
CID 135244511
2,4-dihydroxy-3-(3-methylcyclohex-2-en-1-yl)-6-pentylbenzamide;2,4-dihydroxy-3-(3-methylcyclohex-2-en-1-yl)-6-pentylbenzoic acid
CID 167689119
2-(3-methylcyclohex-2-en-1-yl)-5-pentyl-4-(1H-pyrazol-5-yl)benzene-1,3-diol
CID 155575440
2-(3-methylcyclohex-2-en-1-yl)-5-pentyl-4-(2H-tetrazol-5-yl)benzene-1,3-diol
CID 155575300
4-(4,5-dihydro-1,3-oxazol-2-yl)-2-(3-methylcyclohex-2-en-1-yl)-5-pentylbenzene-1,3-diol
CID 155575428
2-[(1S)-3-methylcyclohex-2-en-1-yl]-5-pentyl-3-propan-2-yloxyphenol
CID 155575168
3-(chloromethoxy)-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenol
CID 156727476
2-(3-methylcyclohex-2-en-1-yl)-5-pentyl-4-pyridin-3-ylbenzene-1,3-diol
CID 155575356
4-(1H-indol-2-yl)-2-(3-methylcyclohex-2-en-1-yl)-5-pentylbenzene-1,3-diol
CID 155575473

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-3-methylcyclohex-2-en-1-yl]-5-pentylbenzene-1,3-diol?
The IUPAC name of 4-[(1S)-3-methylcyclohex-2-en-1-yl]-5-pentylbenzene-1,3-diol (CID 153373534) is 4-[(1S)-3-methylcyclohex-2-en-1-yl]-5-pentylbenzene-1,3-diol.
What is the SMILES notation for 4-[(1S)-3-methylcyclohex-2-en-1-yl]-5-pentylbenzene-1,3-diol?
The canonical SMILES for 4-[(1S)-3-methylcyclohex-2-en-1-yl]-5-pentylbenzene-1,3-diol is CCCCCc1cc(O)cc(O)c1[C@@H]1C=C(C)CCC1.
What is the InChIKey of 4-[(1S)-3-methylcyclohex-2-en-1-yl]-5-pentylbenzene-1,3-diol?
The InChIKey is DJCHWARPLGSYBA-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H26O2/c1-3-4-5-8-15-11-16(19)12-17(20)18(15)14-9-6-7-13(2)10-14/h10-12,14,19-20H,3-9H2,1-2H3/t14-/m0/s1.
What are the key properties of 4-[(1S)-3-methylcyclohex-2-en-1-yl]-5-pentylbenzene-1,3-diol?
4-[(1S)-3-methylcyclohex-2-en-1-yl]-5-pentylbenzene-1,3-diol has a molecular weight of 274.40 g/mol, XLogP of 5.04, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-3-methylcyclohex-2-en-1-yl]-5-pentylbenzene-1,3-diol is sourced from PubChem (CID 153373534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).