[3-hydroxy-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenyl] carbonochloridate;prop-1-ene

C22H31ClO3 — CID 156727455

IUPAC[3-hydroxy-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenyl] carbonochloridate;prop-1-ene
SMILESC=CC.CCCCCc1cc(O)c(C2C=C(C)CCC2)c(OC(=O)Cl)c1
InChIInChI=1S/C19H25ClO3.C3H6/c1-3-4-5-8-14-11-16(21)18(17(12-14)23-19(20)22)15-9-6-7-13(2)10-15;1-3-2/h10-12,15,21H,3-9H2,1-2H3;3H,1H2,2H3
InChIKeyICSKVELXQSKUCA-UHFFFAOYSA-N
MW378.94 g/mol
LogP7.27
Rot. Bonds6

About [3-hydroxy-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenyl] carbonochloridate;prop-1-ene

[3-hydroxy-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenyl] carbonochloridate;prop-1-ene (PubChem CID 156727455) has the molecular formula C22H31ClO3 and a molecular weight of 378.94 g/mol. Its IUPAC name is [3-hydroxy-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenyl] carbonochloridate;prop-1-ene.

Molecular Properties

Compound Name[3-hydroxy-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenyl] carbonochloridate;prop-1-ene
PubChem CID156727455
Molecular FormulaC22H31ClO3
Molecular Weight378.94 g/mol
Exact Mass378.20
IUPAC Name[3-hydroxy-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenyl] carbonochloridate;prop-1-ene
SMILESC=CC.CCCCCc1cc(O)c(C2C=C(C)CCC2)c(OC(=O)Cl)c1
InChIInChI=1S/C19H25ClO3.C3H6/c1-3-4-5-8-14-11-16(21)18(17(12-14)23-19(20)22)15-9-6-7-13(2)10-15;1-3-2/h10-12,15,21H,3-9H2,1-2H3;3H,1H2,2H3
InChIKeyICSKVELXQSKUCA-UHFFFAOYSA-N
XLogP7.27
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.94
LogP ≤ 57.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-decyl-2-(3-methylcyclohex-2-en-1-yl)benzene-1,3-diol;prop-1-ene
CID 155724419
3-(chloromethoxy)-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenol
CID 156727476
[3-hydroxy-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenyl] 3-bromopropylsulfanylformate
CID 155447459
3-ethyl-4-[3-hydroxy-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenoxy]azetidin-2-one;prop-1-ene
CID 155749030
2-[(1S)-3-methylcyclohex-2-en-1-yl]-5-pentyl-3-propan-2-yloxyphenol
CID 155575168
[3-ethenoxy-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenyl] N-ethylcarbamate
CID 170609114
[3-hydroxy-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenyl] 3-(5-fluoro-2,4-dioxopyrimidin-1-yl)propanoate;prop-1-ene
CID 156727249
methyl N-[[3-hydroxy-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenoxy]methyl]-N-methylcarbamate
CID 155461256
3-(cyclohexyloxymethoxy)-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenol
CID 155461422
azane;2-[3-hydroxy-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenoxy]propan-2-yl dihydrogen phosphate
CID 167538191
3-[benzyl(methoxy)phosphoryl]oxy-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenol
CID 155575815
4-[(1S)-3-methylcyclohex-2-en-1-yl]-5-pentylbenzene-1,3-diol;prop-1-ene
CID 153373533

Frequently Asked Questions

What is the IUPAC name of [3-hydroxy-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenyl] carbonochloridate;prop-1-ene?
The IUPAC name of [3-hydroxy-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenyl] carbonochloridate;prop-1-ene (CID 156727455) is [3-hydroxy-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenyl] carbonochloridate;prop-1-ene.
What is the SMILES notation for [3-hydroxy-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenyl] carbonochloridate;prop-1-ene?
The canonical SMILES for [3-hydroxy-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenyl] carbonochloridate;prop-1-ene is C=CC.CCCCCc1cc(O)c(C2C=C(C)CCC2)c(OC(=O)Cl)c1.
What is the InChIKey of [3-hydroxy-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenyl] carbonochloridate;prop-1-ene?
The InChIKey is ICSKVELXQSKUCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25ClO3.C3H6/c1-3-4-5-8-14-11-16(21)18(17(12-14)23-19(20)22)15-9-6-7-13(2)10-15;1-3-2/h10-12,15,21H,3-9H2,1-2H3;3H,1H2,2H3.
What are the key properties of [3-hydroxy-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenyl] carbonochloridate;prop-1-ene?
[3-hydroxy-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenyl] carbonochloridate;prop-1-ene has a molecular weight of 378.94 g/mol, XLogP of 7.27, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-hydroxy-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenyl] carbonochloridate;prop-1-ene is sourced from PubChem (CID 156727455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).