3-(chloromethoxy)-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenol

C19H27ClO2 — CID 156727476

IUPAC3-(chloromethoxy)-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenol
SMILESCCCCCc1cc(O)c(C2C=C(C)CCC2)c(OCCl)c1
InChIInChI=1S/C19H27ClO2/c1-3-4-5-8-15-11-17(21)19(18(12-15)22-13-20)16-9-6-7-14(2)10-16/h10-12,16,21H,3-9,13H2,1-2H3
InChIKeyBVKHMUQOCXHVBL-UHFFFAOYSA-N
MW322.88 g/mol
LogP5.91
Rot. Bonds7

About 3-(chloromethoxy)-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenol

3-(chloromethoxy)-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenol (PubChem CID 156727476) has the molecular formula C19H27ClO2 and a molecular weight of 322.88 g/mol. Its IUPAC name is 3-(chloromethoxy)-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenol.

Molecular Properties

Compound Name3-(chloromethoxy)-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenol
PubChem CID156727476
Molecular FormulaC19H27ClO2
Molecular Weight322.88 g/mol
Exact Mass322.17
IUPAC Name3-(chloromethoxy)-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenol
SMILESCCCCCc1cc(O)c(C2C=C(C)CCC2)c(OCCl)c1
InChIInChI=1S/C19H27ClO2/c1-3-4-5-8-15-11-17(21)19(18(12-15)22-13-20)16-9-6-7-14(2)10-16/h10-12,16,21H,3-9,13H2,1-2H3
InChIKeyBVKHMUQOCXHVBL-UHFFFAOYSA-N
XLogP5.91
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.88
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[(1S)-3-methylcyclohex-2-en-1-yl]-5-pentyl-3-propan-2-yloxyphenol
CID 155575168
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
methyl N-[[3-hydroxy-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenoxy]methyl]-N-methylcarbamate
CID 155461256
5-decyl-2-(3-methylcyclohex-2-en-1-yl)benzene-1,3-diol;prop-1-ene
CID 155724419
azane;2-[3-hydroxy-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenoxy]propan-2-yl dihydrogen phosphate
CID 167538191
[3-hydroxy-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenyl] 3-bromopropylsulfanylformate
CID 155447459
3-[benzyl(methoxy)phosphoryl]oxy-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenol
CID 155575815
3-ethyl-4-[3-hydroxy-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenoxy]azetidin-2-one;prop-1-ene
CID 155749030
ethyl 4-[[3-hydroxy-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenoxy]-methoxyphosphoryl]butanoate
CID 155575875
3-[[3-hydroxy-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenoxy]-methoxyphosphoryl]propyl acetate
CID 155575775
4-[(1S)-3-methylcyclohex-2-en-1-yl]-5-pentylbenzene-1,3-diol
CID 153373534

Frequently Asked Questions

What is the IUPAC name of 3-(chloromethoxy)-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenol?
The IUPAC name of 3-(chloromethoxy)-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenol (CID 156727476) is 3-(chloromethoxy)-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenol.
What is the SMILES notation for 3-(chloromethoxy)-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenol?
The canonical SMILES for 3-(chloromethoxy)-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenol is CCCCCc1cc(O)c(C2C=C(C)CCC2)c(OCCl)c1.
What is the InChIKey of 3-(chloromethoxy)-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenol?
The InChIKey is BVKHMUQOCXHVBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27ClO2/c1-3-4-5-8-15-11-17(21)19(18(12-15)22-13-20)16-9-6-7-14(2)10-16/h10-12,16,21H,3-9,13H2,1-2H3.
What are the key properties of 3-(chloromethoxy)-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenol?
3-(chloromethoxy)-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenol has a molecular weight of 322.88 g/mol, XLogP of 5.91, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethoxy)-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenol is sourced from PubChem (CID 156727476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).