2-[(1S)-3-methylcyclohex-2-en-1-yl]-5-pentyl-3-propan-2-yloxyphenol

C21H32O2 — CID 155575168

IUPAC2-[(1S)-3-methylcyclohex-2-en-1-yl]-5-pentyl-3-propan-2-yloxyphenol
SMILESCCCCCc1cc(O)c([C@@H]2C=C(C)CCC2)c(OC(C)C)c1
InChIInChI=1S/C21H32O2/c1-5-6-7-10-17-13-19(22)21(20(14-17)23-15(2)3)18-11-8-9-16(4)12-18/h12-15,18,22H,5-11H2,1-4H3/t18-/m0/s1
InChIKeyXWSWBTFJLVUMLA-SFHVURJKSA-N
MW316.49 g/mol
LogP6.13
Rot. Bonds7

About 2-[(1S)-3-methylcyclohex-2-en-1-yl]-5-pentyl-3-propan-2-yloxyphenol

2-[(1S)-3-methylcyclohex-2-en-1-yl]-5-pentyl-3-propan-2-yloxyphenol (PubChem CID 155575168) has the molecular formula C21H32O2 and a molecular weight of 316.49 g/mol. Its IUPAC name is 2-[(1S)-3-methylcyclohex-2-en-1-yl]-5-pentyl-3-propan-2-yloxyphenol.

Molecular Properties

Compound Name2-[(1S)-3-methylcyclohex-2-en-1-yl]-5-pentyl-3-propan-2-yloxyphenol
PubChem CID155575168
Molecular FormulaC21H32O2
Molecular Weight316.49 g/mol
Exact Mass316.24
IUPAC Name2-[(1S)-3-methylcyclohex-2-en-1-yl]-5-pentyl-3-propan-2-yloxyphenol
SMILESCCCCCc1cc(O)c([C@@H]2C=C(C)CCC2)c(OC(C)C)c1
InChIInChI=1S/C21H32O2/c1-5-6-7-10-17-13-19(22)21(20(14-17)23-15(2)3)18-11-8-9-16(4)12-18/h12-15,18,22H,5-11H2,1-4H3/t18-/m0/s1
InChIKeyXWSWBTFJLVUMLA-SFHVURJKSA-N
XLogP6.13
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.49
LogP ≤ 56.13
H-Bond Donors ≤ 51
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

3-(chloromethoxy)-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenol
CID 156727476
5-decyl-2-(3-methylcyclohex-2-en-1-yl)benzene-1,3-diol;prop-1-ene
CID 155724419
3-(cyclohexyloxymethoxy)-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenol
CID 155461422
[3-hydroxy-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenyl] carbonochloridate;prop-1-ene
CID 156727455
2-[3-(hydroxymethyl)cyclohex-2-en-1-yl]-3-propan-2-yloxy-5-propylphenol
CID 142528946
3-[benzyl(methoxy)phosphoryl]oxy-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenol
CID 155575815
azane;2-[3-hydroxy-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenoxy]propan-2-yl dihydrogen phosphate
CID 167538191
methyl N-[[3-hydroxy-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenoxy]methyl]-N-methylcarbamate
CID 155461256
[3-hydroxy-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenyl] 3-bromopropylsulfanylformate
CID 155447459
methyl (2S)-2-[[1,1-difluoroethyl-[3-hydroxy-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenoxy]phosphanyl]amino]propanoate
CID 155575573
5-propyl-2-[(1S)-3-sulfanylcyclohex-2-en-1-yl]-3-(1-sulfanylethoxy)phenol
CID 176573198
3-ethyl-4-[3-hydroxy-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenoxy]azetidin-2-one;prop-1-ene
CID 155749030

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-3-methylcyclohex-2-en-1-yl]-5-pentyl-3-propan-2-yloxyphenol?
The IUPAC name of 2-[(1S)-3-methylcyclohex-2-en-1-yl]-5-pentyl-3-propan-2-yloxyphenol (CID 155575168) is 2-[(1S)-3-methylcyclohex-2-en-1-yl]-5-pentyl-3-propan-2-yloxyphenol.
What is the SMILES notation for 2-[(1S)-3-methylcyclohex-2-en-1-yl]-5-pentyl-3-propan-2-yloxyphenol?
The canonical SMILES for 2-[(1S)-3-methylcyclohex-2-en-1-yl]-5-pentyl-3-propan-2-yloxyphenol is CCCCCc1cc(O)c([C@@H]2C=C(C)CCC2)c(OC(C)C)c1.
What is the InChIKey of 2-[(1S)-3-methylcyclohex-2-en-1-yl]-5-pentyl-3-propan-2-yloxyphenol?
The InChIKey is XWSWBTFJLVUMLA-SFHVURJKSA-N. The full InChI is InChI=1S/C21H32O2/c1-5-6-7-10-17-13-19(22)21(20(14-17)23-15(2)3)18-11-8-9-16(4)12-18/h12-15,18,22H,5-11H2,1-4H3/t18-/m0/s1.
What are the key properties of 2-[(1S)-3-methylcyclohex-2-en-1-yl]-5-pentyl-3-propan-2-yloxyphenol?
2-[(1S)-3-methylcyclohex-2-en-1-yl]-5-pentyl-3-propan-2-yloxyphenol has a molecular weight of 316.49 g/mol, XLogP of 6.13, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-3-methylcyclohex-2-en-1-yl]-5-pentyl-3-propan-2-yloxyphenol is sourced from PubChem (CID 155575168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).