cis-(1S,2S)-2-chloro-1-hex-1-ynylcyclohexan-1-ol

C12H19ClO — CID 134889581

IUPACcis-(1S,2S)-2-chloro-1-hex-1-ynylcyclohexan-1-ol
SMILESCCCCC#C[C@@]1(O)CCCC[C@@H]1Cl
InChIInChI=1S/C12H19ClO/c1-2-3-4-6-9-12(14)10-7-5-8-11(12)13/h11,14H,2-5,7-8,10H2,1H3/t11-,12+/m0/s1
InChIKeyXQUFLZXJJZXNEP-NWDGAFQWSA-N
MW214.74 g/mol
LogP3.09
Rot. Bonds2

About cis-(1S,2S)-2-chloro-1-hex-1-ynylcyclohexan-1-ol

cis-(1S,2S)-2-chloro-1-hex-1-ynylcyclohexan-1-ol (PubChem CID 134889581) has the molecular formula C12H19ClO and a molecular weight of 214.74 g/mol. Its IUPAC name is cis-(1S,2S)-2-chloro-1-hex-1-ynylcyclohexan-1-ol.

Molecular Properties

Compound Namecis-(1S,2S)-2-chloro-1-hex-1-ynylcyclohexan-1-ol
PubChem CID134889581
Molecular FormulaC12H19ClO
Molecular Weight214.74 g/mol
Exact Mass214.11
IUPAC Namecis-(1S,2S)-2-chloro-1-hex-1-ynylcyclohexan-1-ol
SMILESCCCCC#C[C@@]1(O)CCCC[C@@H]1Cl
InChIInChI=1S/C12H19ClO/c1-2-3-4-6-9-12(14)10-7-5-8-11(12)13/h11,14H,2-5,7-8,10H2,1H3/t11-,12+/m0/s1
InChIKeyXQUFLZXJJZXNEP-NWDGAFQWSA-N
XLogP3.09
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.74
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(1S,2S,15S)-2-hex-1-ynylbicyclo[13.1.0]hexadecan-2-ol
CID 10567598
cis-(1S,2S)-2-chloro-1-methylcyclohexan-1-ol
CID 93341086
1-non-4-ynylcyclobutan-1-ol
CID 135040055
1,2-dichloro-1-pentylcyclohexane
CID 174750569
1-hex-1-ynyl-1-methoxycyclohexane
CID 10352756
2-ethyl-1-prop-1-ynylcyclohexan-1-ol
CID 126977532
cis-(1S,2S)-2-chloro-1-ethynylcyclopentan-1-ol
CID 131165760
trans-(1R,2S)-2-butyl-1-hydroxycyclopentane-1-carbonitrile
CID 71415303
2-butyl-1-ethynylcyclopentan-1-ol
CID 23346684
1-oct-3-yn-2-ylcyclohexan-1-ol
CID 11805930
gold;1-tetradeca-1,3-diynylcyclohexan-1-ol
CID 87675243
trans-(1R,2S)-2-chloro-1-methylcyclopentan-1-ol
CID 131071734

Frequently Asked Questions

What is the IUPAC name of cis-(1S,2S)-2-chloro-1-hex-1-ynylcyclohexan-1-ol?
The IUPAC name of cis-(1S,2S)-2-chloro-1-hex-1-ynylcyclohexan-1-ol (CID 134889581) is cis-(1S,2S)-2-chloro-1-hex-1-ynylcyclohexan-1-ol.
What is the SMILES notation for cis-(1S,2S)-2-chloro-1-hex-1-ynylcyclohexan-1-ol?
The canonical SMILES for cis-(1S,2S)-2-chloro-1-hex-1-ynylcyclohexan-1-ol is CCCCC#C[C@@]1(O)CCCC[C@@H]1Cl.
What is the InChIKey of cis-(1S,2S)-2-chloro-1-hex-1-ynylcyclohexan-1-ol?
The InChIKey is XQUFLZXJJZXNEP-NWDGAFQWSA-N. The full InChI is InChI=1S/C12H19ClO/c1-2-3-4-6-9-12(14)10-7-5-8-11(12)13/h11,14H,2-5,7-8,10H2,1H3/t11-,12+/m0/s1.
What are the key properties of cis-(1S,2S)-2-chloro-1-hex-1-ynylcyclohexan-1-ol?
cis-(1S,2S)-2-chloro-1-hex-1-ynylcyclohexan-1-ol has a molecular weight of 214.74 g/mol, XLogP of 3.09, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2S)-2-chloro-1-hex-1-ynylcyclohexan-1-ol is sourced from PubChem (CID 134889581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).