trans-(1S,2R)-2-but-3-enyl-2-(hydroxymethyl)cycloheptan-1-ol

C12H22O2 — CID 10512177

IUPACtrans-(1S,2R)-2-but-3-enyl-2-(hydroxymethyl)cycloheptan-1-ol
SMILESC=CCC[C@@]1(CO)CCCCC[C@@H]1O
InChIInChI=1S/C12H22O2/c1-2-3-8-12(10-13)9-6-4-5-7-11(12)14/h2,11,13-14H,1,3-10H2/t11-,12-/m0/s1
InChIKeyUMMSPJCSFCRFNB-RYUDHWBXSA-N
MW198.31 g/mol
LogP2.26
Rot. Bonds4

About trans-(1S,2R)-2-but-3-enyl-2-(hydroxymethyl)cycloheptan-1-ol

trans-(1S,2R)-2-but-3-enyl-2-(hydroxymethyl)cycloheptan-1-ol (PubChem CID 10512177) has the molecular formula C12H22O2 and a molecular weight of 198.31 g/mol. Its IUPAC name is trans-(1S,2R)-2-but-3-enyl-2-(hydroxymethyl)cycloheptan-1-ol.

Molecular Properties

Compound Nametrans-(1S,2R)-2-but-3-enyl-2-(hydroxymethyl)cycloheptan-1-ol
PubChem CID10512177
Molecular FormulaC12H22O2
Molecular Weight198.31 g/mol
Exact Mass198.16
IUPAC Nametrans-(1S,2R)-2-but-3-enyl-2-(hydroxymethyl)cycloheptan-1-ol
SMILESC=CCC[C@@]1(CO)CCCCC[C@@H]1O
InChIInChI=1S/C12H22O2/c1-2-3-8-12(10-13)9-6-4-5-7-11(12)14/h2,11,13-14H,1,3-10H2/t11-,12-/m0/s1
InChIKeyUMMSPJCSFCRFNB-RYUDHWBXSA-N
XLogP2.26
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1,3-Propanediol, 2-(hydroxymethyl)-2-(8-nonenyl)-
CID 11521477
3-(2-Fluorohex-5-enyl)cycloheptan-1-ol
CID 123260247
2-Fluoro-2-prop-2-enylcycloheptan-1-ol
CID 140031751
2-(Hydroxymethyl)-2-prop-2-enylcyclohexan-1-ol
CID 300029
2,2,4,4-Tetramethyl-14-pentadecen-3-ol
CID 11055138
1-Allyl-4-cycloheptanol
CID 137552802
1-Allyl-4-cycloundecanol
CID 137552845
(2R,3R)-7-methyl-2-prop-2-enyloctane-1,3-diol
CID 10584205
2-(Prop-2-en-1-yl)cycloheptan-1-ol
CID 13245019
1-Cycloheptylbut-3-en-2-ol
CID 19868248
2-(2-Propenyl)-cyclododecanol
CID 20430924
2-Heptadec-16-enyl-2-(hydroxymethyl)propane-1,3-diol
CID 54052173

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2R)-2-but-3-enyl-2-(hydroxymethyl)cycloheptan-1-ol?
The IUPAC name of trans-(1S,2R)-2-but-3-enyl-2-(hydroxymethyl)cycloheptan-1-ol (CID 10512177) is trans-(1S,2R)-2-but-3-enyl-2-(hydroxymethyl)cycloheptan-1-ol.
What is the SMILES notation for trans-(1S,2R)-2-but-3-enyl-2-(hydroxymethyl)cycloheptan-1-ol?
The canonical SMILES for trans-(1S,2R)-2-but-3-enyl-2-(hydroxymethyl)cycloheptan-1-ol is C=CCC[C@@]1(CO)CCCCC[C@@H]1O.
What is the InChIKey of trans-(1S,2R)-2-but-3-enyl-2-(hydroxymethyl)cycloheptan-1-ol?
The InChIKey is UMMSPJCSFCRFNB-RYUDHWBXSA-N. The full InChI is InChI=1S/C12H22O2/c1-2-3-8-12(10-13)9-6-4-5-7-11(12)14/h2,11,13-14H,1,3-10H2/t11-,12-/m0/s1.
What are the key properties of trans-(1S,2R)-2-but-3-enyl-2-(hydroxymethyl)cycloheptan-1-ol?
trans-(1S,2R)-2-but-3-enyl-2-(hydroxymethyl)cycloheptan-1-ol has a molecular weight of 198.31 g/mol, XLogP of 2.26, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2R)-2-but-3-enyl-2-(hydroxymethyl)cycloheptan-1-ol is sourced from PubChem (CID 10512177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).