1,1,1-trichloro-4-(4-methylcyclohex-3-en-1-yl)pent-4-en-2-ol

C12H17Cl3O — CID 13238440

IUPAC1,1,1-trichloro-4-(4-methylcyclohex-3-en-1-yl)pent-4-en-2-ol
SMILESC=C(CC(O)C(Cl)(Cl)Cl)C1CC=C(C)CC1
InChIInChI=1S/C12H17Cl3O/c1-8-3-5-10(6-4-8)9(2)7-11(16)12(13,14)15/h3,10-11,16H,2,4-7H2,1H3
InChIKeyOVCUHWQPZUZOKL-UHFFFAOYSA-N
MW283.63 g/mol
LogP4.41
Rot. Bonds3

About 1,1,1-trichloro-4-(4-methylcyclohex-3-en-1-yl)pent-4-en-2-ol

1,1,1-trichloro-4-(4-methylcyclohex-3-en-1-yl)pent-4-en-2-ol (PubChem CID 13238440) has the molecular formula C12H17Cl3O and a molecular weight of 283.63 g/mol. Its IUPAC name is 1,1,1-trichloro-4-(4-methylcyclohex-3-en-1-yl)pent-4-en-2-ol.

Molecular Properties

Compound Name1,1,1-trichloro-4-(4-methylcyclohex-3-en-1-yl)pent-4-en-2-ol
PubChem CID13238440
Molecular FormulaC12H17Cl3O
Molecular Weight283.63 g/mol
Exact Mass282.03
IUPAC Name1,1,1-trichloro-4-(4-methylcyclohex-3-en-1-yl)pent-4-en-2-ol
SMILESC=C(CC(O)C(Cl)(Cl)Cl)C1CC=C(C)CC1
InChIInChI=1S/C12H17Cl3O/c1-8-3-5-10(6-4-8)9(2)7-11(16)12(13,14)15/h3,10-11,16H,2,4-7H2,1H3
InChIKeyOVCUHWQPZUZOKL-UHFFFAOYSA-N
XLogP4.41
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.63
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trichloro-4-(4-methylcyclohex-3-en-1-yl)pent-4-en-2-ol?
The IUPAC name of 1,1,1-trichloro-4-(4-methylcyclohex-3-en-1-yl)pent-4-en-2-ol (CID 13238440) is 1,1,1-trichloro-4-(4-methylcyclohex-3-en-1-yl)pent-4-en-2-ol.
What is the SMILES notation for 1,1,1-trichloro-4-(4-methylcyclohex-3-en-1-yl)pent-4-en-2-ol?
The canonical SMILES for 1,1,1-trichloro-4-(4-methylcyclohex-3-en-1-yl)pent-4-en-2-ol is C=C(CC(O)C(Cl)(Cl)Cl)C1CC=C(C)CC1.
What is the InChIKey of 1,1,1-trichloro-4-(4-methylcyclohex-3-en-1-yl)pent-4-en-2-ol?
The InChIKey is OVCUHWQPZUZOKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17Cl3O/c1-8-3-5-10(6-4-8)9(2)7-11(16)12(13,14)15/h3,10-11,16H,2,4-7H2,1H3.
What are the key properties of 1,1,1-trichloro-4-(4-methylcyclohex-3-en-1-yl)pent-4-en-2-ol?
1,1,1-trichloro-4-(4-methylcyclohex-3-en-1-yl)pent-4-en-2-ol has a molecular weight of 283.63 g/mol, XLogP of 4.41, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trichloro-4-(4-methylcyclohex-3-en-1-yl)pent-4-en-2-ol is sourced from PubChem (CID 13238440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).