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

C21H32O2 — CID 153373533

IUPAC4-[(1S)-3-methylcyclohex-2-en-1-yl]-5-pentylbenzene-1,3-diol;prop-1-ene
SMILESC=CC.CCCCCc1cc(O)cc(O)c1[C@@H]1C=C(C)CCC1
InChIInChI=1S/C18H26O2.C3H6/c1-3-4-5-8-15-11-16(19)12-17(20)18(15)14-9-6-7-13(2)10-14;1-3-2/h10-12,14,19-20H,3-9H2,1-2H3;3H,1H2,2H3/t14-;/m0./s1
InChIKeyMZROAQHMMYDYPV-UQKRIMTDSA-N
MW316.49 g/mol
LogP6.24
Rot. Bonds5

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

4-[(1S)-3-methylcyclohex-2-en-1-yl]-5-pentylbenzene-1,3-diol;prop-1-ene (PubChem CID 153373533) has the molecular formula C21H32O2 and a molecular weight of 316.49 g/mol. Its IUPAC name is 4-[(1S)-3-methylcyclohex-2-en-1-yl]-5-pentylbenzene-1,3-diol;prop-1-ene.

Molecular Properties

Compound Name4-[(1S)-3-methylcyclohex-2-en-1-yl]-5-pentylbenzene-1,3-diol;prop-1-ene
PubChem CID153373533
Molecular FormulaC21H32O2
Molecular Weight316.49 g/mol
Exact Mass316.24
IUPAC Name4-[(1S)-3-methylcyclohex-2-en-1-yl]-5-pentylbenzene-1,3-diol;prop-1-ene
SMILESC=CC.CCCCCc1cc(O)cc(O)c1[C@@H]1C=C(C)CCC1
InChIInChI=1S/C18H26O2.C3H6/c1-3-4-5-8-15-11-16(19)12-17(20)18(15)14-9-6-7-13(2)10-14;1-3-2/h10-12,14,19-20H,3-9H2,1-2H3;3H,1H2,2H3/t14-;/m0./s1
InChIKeyMZROAQHMMYDYPV-UQKRIMTDSA-N
XLogP6.24
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.49
LogP ≤ 56.24
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
CID 153373534
5-decyl-2-(3-methylcyclohex-2-en-1-yl)benzene-1,3-diol;prop-1-ene
CID 155724419
CID 164591569
CID 164591569
2-(3-methylcyclohex-2-en-1-yl)-4-methylsulfonyl-5-pentylbenzene-1,3-diol
CID 155576080
[3-hydroxy-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenyl] carbonochloridate;prop-1-ene
CID 156727455
methyl 2,4-dihydroxy-3-(3-methylcyclohex-2-en-1-yl)-6-pentylbenzoate
CID 135244511
4-ethenoxy-2-hydroxy-3-[(1S)-3-methylcyclohex-2-en-1-yl]-6-pentylbenzoic acid
CID 155570367
ethane;5-methyl-2-[(1S)-3-methylcyclohex-2-en-1-yl]benzene-1,3-diol;prop-1-ene
CID 172579088
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
5-ethenoxy-6-(3-methylcyclohex-2-en-1-yl)-3-pentylbenzene-1,2,4-triol
CID 164591554
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

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-3-methylcyclohex-2-en-1-yl]-5-pentylbenzene-1,3-diol;prop-1-ene?
The IUPAC name of 4-[(1S)-3-methylcyclohex-2-en-1-yl]-5-pentylbenzene-1,3-diol;prop-1-ene (CID 153373533) is 4-[(1S)-3-methylcyclohex-2-en-1-yl]-5-pentylbenzene-1,3-diol;prop-1-ene.
What is the SMILES notation for 4-[(1S)-3-methylcyclohex-2-en-1-yl]-5-pentylbenzene-1,3-diol;prop-1-ene?
The canonical SMILES for 4-[(1S)-3-methylcyclohex-2-en-1-yl]-5-pentylbenzene-1,3-diol;prop-1-ene is C=CC.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;prop-1-ene?
The InChIKey is MZROAQHMMYDYPV-UQKRIMTDSA-N. The full InChI is InChI=1S/C18H26O2.C3H6/c1-3-4-5-8-15-11-16(19)12-17(20)18(15)14-9-6-7-13(2)10-14;1-3-2/h10-12,14,19-20H,3-9H2,1-2H3;3H,1H2,2H3/t14-;/m0./s1.
What are the key properties of 4-[(1S)-3-methylcyclohex-2-en-1-yl]-5-pentylbenzene-1,3-diol;prop-1-ene?
4-[(1S)-3-methylcyclohex-2-en-1-yl]-5-pentylbenzene-1,3-diol;prop-1-ene has a molecular weight of 316.49 g/mol, XLogP of 6.24, 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;prop-1-ene is sourced from PubChem (CID 153373533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).