trans-(1S,5S)-5-chloro-1,3,3-trimethylcyclohexan-1-ol

C9H17ClO — CID 101161058

IUPACtrans-(1S,5S)-5-chloro-1,3,3-trimethylcyclohexan-1-ol
SMILESCC1(C)C[C@H](Cl)C[C@@](C)(O)C1
InChIInChI=1S/C9H17ClO/c1-8(2)4-7(10)5-9(3,11)6-8/h7,11H,4-6H2,1-3H3/t7-,9+/m0/s1
InChIKeyHRLCDGKWOFYMOX-IONNQARKSA-N
MW176.69 g/mol
LogP2.55
Rot. Bonds

About trans-(1S,5S)-5-chloro-1,3,3-trimethylcyclohexan-1-ol

trans-(1S,5S)-5-chloro-1,3,3-trimethylcyclohexan-1-ol (PubChem CID 101161058) has the molecular formula C9H17ClO and a molecular weight of 176.69 g/mol. Its IUPAC name is trans-(1S,5S)-5-chloro-1,3,3-trimethylcyclohexan-1-ol.

Molecular Properties

Compound Nametrans-(1S,5S)-5-chloro-1,3,3-trimethylcyclohexan-1-ol
PubChem CID101161058
Molecular FormulaC9H17ClO
Molecular Weight176.69 g/mol
Exact Mass176.10
IUPAC Nametrans-(1S,5S)-5-chloro-1,3,3-trimethylcyclohexan-1-ol
SMILESCC1(C)C[C@H](Cl)C[C@@](C)(O)C1
InChIInChI=1S/C9H17ClO/c1-8(2)4-7(10)5-9(3,11)6-8/h7,11H,4-6H2,1-3H3/t7-,9+/m0/s1
InChIKeyHRLCDGKWOFYMOX-IONNQARKSA-N
XLogP2.55
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.69
LogP ≤ 52.55
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 trans-(1S,5S)-5-chloro-1,3,3-trimethylcyclohexan-1-ol?
The IUPAC name of trans-(1S,5S)-5-chloro-1,3,3-trimethylcyclohexan-1-ol (CID 101161058) is trans-(1S,5S)-5-chloro-1,3,3-trimethylcyclohexan-1-ol.
What is the SMILES notation for trans-(1S,5S)-5-chloro-1,3,3-trimethylcyclohexan-1-ol?
The canonical SMILES for trans-(1S,5S)-5-chloro-1,3,3-trimethylcyclohexan-1-ol is CC1(C)C[C@H](Cl)C[C@@](C)(O)C1.
What is the InChIKey of trans-(1S,5S)-5-chloro-1,3,3-trimethylcyclohexan-1-ol?
The InChIKey is HRLCDGKWOFYMOX-IONNQARKSA-N. The full InChI is InChI=1S/C9H17ClO/c1-8(2)4-7(10)5-9(3,11)6-8/h7,11H,4-6H2,1-3H3/t7-,9+/m0/s1.
What are the key properties of trans-(1S,5S)-5-chloro-1,3,3-trimethylcyclohexan-1-ol?
trans-(1S,5S)-5-chloro-1,3,3-trimethylcyclohexan-1-ol has a molecular weight of 176.69 g/mol, XLogP of 2.55, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,5S)-5-chloro-1,3,3-trimethylcyclohexan-1-ol is sourced from PubChem (CID 101161058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).