(2S)-1-chloro-4-[(3R,6R)-6-methyl-3-propan-2-ylcyclohexen-1-yl]butan-2-ol

C14H25ClO — CID 46189389

IUPAC(2S)-1-chloro-4-[(3R,6R)-6-methyl-3-propan-2-ylcyclohexen-1-yl]butan-2-ol
SMILESCC(C)[C@@H]1C=C(CC[C@H](O)CCl)[C@H](C)CC1
InChIInChI=1S/C14H25ClO/c1-10(2)12-5-4-11(3)13(8-12)6-7-14(16)9-15/h8,10-12,14,16H,4-7,9H2,1-3H3/t11-,12+,14+/m1/s1
InChIKeyVWJSVWFVJZULMW-DYEKYZERSA-N
MW244.81 g/mol
LogP3.99
Rot. Bonds5

About (2S)-1-chloro-4-[(3R,6R)-6-methyl-3-propan-2-ylcyclohexen-1-yl]butan-2-ol

(2S)-1-chloro-4-[(3R,6R)-6-methyl-3-propan-2-ylcyclohexen-1-yl]butan-2-ol (PubChem CID 46189389) has the molecular formula C14H25ClO and a molecular weight of 244.81 g/mol. Its IUPAC name is (2S)-1-chloro-4-[(3R,6R)-6-methyl-3-propan-2-ylcyclohexen-1-yl]butan-2-ol.

Molecular Properties

Compound Name(2S)-1-chloro-4-[(3R,6R)-6-methyl-3-propan-2-ylcyclohexen-1-yl]butan-2-ol
PubChem CID46189389
Molecular FormulaC14H25ClO
Molecular Weight244.81 g/mol
Exact Mass244.16
IUPAC Name(2S)-1-chloro-4-[(3R,6R)-6-methyl-3-propan-2-ylcyclohexen-1-yl]butan-2-ol
SMILESCC(C)[C@@H]1C=C(CC[C@H](O)CCl)[C@H](C)CC1
InChIInChI=1S/C14H25ClO/c1-10(2)12-5-4-11(3)13(8-12)6-7-14(16)9-15/h8,10-12,14,16H,4-7,9H2,1-3H3/t11-,12+,14+/m1/s1
InChIKeyVWJSVWFVJZULMW-DYEKYZERSA-N
XLogP3.99
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.81
LogP ≤ 53.99
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 (2S)-1-chloro-4-[(3R,6R)-6-methyl-3-propan-2-ylcyclohexen-1-yl]butan-2-ol?
The IUPAC name of (2S)-1-chloro-4-[(3R,6R)-6-methyl-3-propan-2-ylcyclohexen-1-yl]butan-2-ol (CID 46189389) is (2S)-1-chloro-4-[(3R,6R)-6-methyl-3-propan-2-ylcyclohexen-1-yl]butan-2-ol.
What is the SMILES notation for (2S)-1-chloro-4-[(3R,6R)-6-methyl-3-propan-2-ylcyclohexen-1-yl]butan-2-ol?
The canonical SMILES for (2S)-1-chloro-4-[(3R,6R)-6-methyl-3-propan-2-ylcyclohexen-1-yl]butan-2-ol is CC(C)[C@@H]1C=C(CC[C@H](O)CCl)[C@H](C)CC1.
What is the InChIKey of (2S)-1-chloro-4-[(3R,6R)-6-methyl-3-propan-2-ylcyclohexen-1-yl]butan-2-ol?
The InChIKey is VWJSVWFVJZULMW-DYEKYZERSA-N. The full InChI is InChI=1S/C14H25ClO/c1-10(2)12-5-4-11(3)13(8-12)6-7-14(16)9-15/h8,10-12,14,16H,4-7,9H2,1-3H3/t11-,12+,14+/m1/s1.
What are the key properties of (2S)-1-chloro-4-[(3R,6R)-6-methyl-3-propan-2-ylcyclohexen-1-yl]butan-2-ol?
(2S)-1-chloro-4-[(3R,6R)-6-methyl-3-propan-2-ylcyclohexen-1-yl]butan-2-ol has a molecular weight of 244.81 g/mol, XLogP of 3.99, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-chloro-4-[(3R,6R)-6-methyl-3-propan-2-ylcyclohexen-1-yl]butan-2-ol is sourced from PubChem (CID 46189389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).