1-chloro-3-[3-[2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]phenyl]propan-2-ol

C20H27ClO — CID 90747503

IUPAC1-chloro-3-[3-[2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]phenyl]propan-2-ol
SMILESCC1=C(C=Cc2cccc(CC(O)CCl)c2)C(C)(C)CCC1
InChIInChI=1S/C20H27ClO/c1-15-6-5-11-20(2,3)19(15)10-9-16-7-4-8-17(12-16)13-18(22)14-21/h4,7-10,12,18,22H,5-6,11,13-14H2,1-3H3
InChIKeyYKWJEZBYGBGNKN-UHFFFAOYSA-N
MW318.89 g/mol
LogP5.37
Rot. Bonds5

About 1-chloro-3-[3-[2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]phenyl]propan-2-ol

1-chloro-3-[3-[2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]phenyl]propan-2-ol (PubChem CID 90747503) has the molecular formula C20H27ClO and a molecular weight of 318.89 g/mol. Its IUPAC name is 1-chloro-3-[3-[2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]phenyl]propan-2-ol.

Molecular Properties

Compound Name1-chloro-3-[3-[2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]phenyl]propan-2-ol
PubChem CID90747503
Molecular FormulaC20H27ClO
Molecular Weight318.89 g/mol
Exact Mass318.18
IUPAC Name1-chloro-3-[3-[2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]phenyl]propan-2-ol
SMILESCC1=C(C=Cc2cccc(CC(O)CCl)c2)C(C)(C)CCC1
InChIInChI=1S/C20H27ClO/c1-15-6-5-11-20(2,3)19(15)10-9-16-7-4-8-17(12-16)13-18(22)14-21/h4,7-10,12,18,22H,5-6,11,13-14H2,1-3H3
InChIKeyYKWJEZBYGBGNKN-UHFFFAOYSA-N
XLogP5.37
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.89
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-[3-[2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]phenyl]propan-2-ol?
The IUPAC name of 1-chloro-3-[3-[2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]phenyl]propan-2-ol (CID 90747503) is 1-chloro-3-[3-[2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]phenyl]propan-2-ol.
What is the SMILES notation for 1-chloro-3-[3-[2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]phenyl]propan-2-ol?
The canonical SMILES for 1-chloro-3-[3-[2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]phenyl]propan-2-ol is CC1=C(C=Cc2cccc(CC(O)CCl)c2)C(C)(C)CCC1.
What is the InChIKey of 1-chloro-3-[3-[2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]phenyl]propan-2-ol?
The InChIKey is YKWJEZBYGBGNKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27ClO/c1-15-6-5-11-20(2,3)19(15)10-9-16-7-4-8-17(12-16)13-18(22)14-21/h4,7-10,12,18,22H,5-6,11,13-14H2,1-3H3.
What are the key properties of 1-chloro-3-[3-[2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]phenyl]propan-2-ol?
1-chloro-3-[3-[2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]phenyl]propan-2-ol has a molecular weight of 318.89 g/mol, XLogP of 5.37, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-[3-[2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]phenyl]propan-2-ol is sourced from PubChem (CID 90747503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).