(1S)-1-[(1R)-cyclohexa-2,4-dien-1-yl]hex-2-yn-1-ol

C12H16O — CID 11446645

IUPAC(1S)-1-[(1R)-cyclohexa-2,4-dien-1-yl]hex-2-yn-1-ol
SMILESCCCC#C[C@@H](O)[C@H]1C=CC=CC1
InChIInChI=1S/C12H16O/c1-2-3-5-10-12(13)11-8-6-4-7-9-11/h4,6-8,11-13H,2-3,9H2,1H3/t11-,12+/m0/s1
InChIKeyJCGOZJZASDVPRX-NWDGAFQWSA-N
MW176.26 g/mol
LogP2.28
Rot. Bonds2

About (1S)-1-[(1R)-cyclohexa-2,4-dien-1-yl]hex-2-yn-1-ol

(1S)-1-[(1R)-cyclohexa-2,4-dien-1-yl]hex-2-yn-1-ol (PubChem CID 11446645) has the molecular formula C12H16O and a molecular weight of 176.26 g/mol. Its IUPAC name is (1S)-1-[(1R)-cyclohexa-2,4-dien-1-yl]hex-2-yn-1-ol.

Molecular Properties

Compound Name(1S)-1-[(1R)-cyclohexa-2,4-dien-1-yl]hex-2-yn-1-ol
PubChem CID11446645
Molecular FormulaC12H16O
Molecular Weight176.26 g/mol
Exact Mass176.12
IUPAC Name(1S)-1-[(1R)-cyclohexa-2,4-dien-1-yl]hex-2-yn-1-ol
SMILESCCCC#C[C@@H](O)[C@H]1C=CC=CC1
InChIInChI=1S/C12H16O/c1-2-3-5-10-12(13)11-8-6-4-7-9-11/h4,6-8,11-13H,2-3,9H2,1H3/t11-,12+/m0/s1
InChIKeyJCGOZJZASDVPRX-NWDGAFQWSA-N
XLogP2.28
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.26
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

5-[(3S)-2-methylpent-1-en-3-yl]cyclohexa-1,3-diene
CID 143361604
5-(3-methylhexan-2-yl)cyclohexa-1,3-diene
CID 91301373
(1S)-1-cyclohexa-2,4-dien-1-yl-2-(methylamino)ethanol
CID 89001496
(5R)-5-propan-2-ylcyclohexa-1,3-diene
CID 134896176
methane;5-pent-3-en-2-ylcyclohexa-1,3-diene;propane
CID 144517685
undeca-4,7-diyn-6-ol
CID 15932781
4-bromo-4-cyclohexa-2,4-dien-1-yl-2-ethyl-1-methoxybutan-1-ol
CID 89168287
(2R)-hept-3-yn-2-ol
CID 11457676
butane;hex-2-yne-1,1-diol
CID 87306725
2-(1-cyclohexa-2,4-dien-1-ylpropyl)cyclohexa-1,3-diene
CID 143260286
(1-cyclohexa-2,4-dien-1-yl-2-methoxybutyl)benzene
CID 123292616
hydroxy-methylidene-oxo-pentyl-λ6-sulfane;5-propan-2-ylcyclohexa-1,3-diene
CID 142978551

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[(1R)-cyclohexa-2,4-dien-1-yl]hex-2-yn-1-ol?
The IUPAC name of (1S)-1-[(1R)-cyclohexa-2,4-dien-1-yl]hex-2-yn-1-ol (CID 11446645) is (1S)-1-[(1R)-cyclohexa-2,4-dien-1-yl]hex-2-yn-1-ol.
What is the SMILES notation for (1S)-1-[(1R)-cyclohexa-2,4-dien-1-yl]hex-2-yn-1-ol?
The canonical SMILES for (1S)-1-[(1R)-cyclohexa-2,4-dien-1-yl]hex-2-yn-1-ol is CCCC#C[C@@H](O)[C@H]1C=CC=CC1.
What is the InChIKey of (1S)-1-[(1R)-cyclohexa-2,4-dien-1-yl]hex-2-yn-1-ol?
The InChIKey is JCGOZJZASDVPRX-NWDGAFQWSA-N. The full InChI is InChI=1S/C12H16O/c1-2-3-5-10-12(13)11-8-6-4-7-9-11/h4,6-8,11-13H,2-3,9H2,1H3/t11-,12+/m0/s1.
What are the key properties of (1S)-1-[(1R)-cyclohexa-2,4-dien-1-yl]hex-2-yn-1-ol?
(1S)-1-[(1R)-cyclohexa-2,4-dien-1-yl]hex-2-yn-1-ol has a molecular weight of 176.26 g/mol, XLogP of 2.28, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[(1R)-cyclohexa-2,4-dien-1-yl]hex-2-yn-1-ol is sourced from PubChem (CID 11446645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).