2-[(E)-3-hydroxybut-1-enyl]-1,3,3-trimethylcyclopentan-1-ol

C12H22O2 — CID 15713899

IUPAC2-[(E)-3-hydroxybut-1-enyl]-1,3,3-trimethylcyclopentan-1-ol
SMILESCC(O)/C=C/C1C(C)(C)CCC1(C)O
InChIInChI=1S/C12H22O2/c1-9(13)5-6-10-11(2,3)7-8-12(10,4)14/h5-6,9-10,13-14H,7-8H2,1-4H3/b6-5+
InChIKeyAXFCMHPJQKNAPX-AATRIKPKSA-N
MW198.31 g/mol
LogP2.11
Rot. Bonds2

About 2-[(E)-3-hydroxybut-1-enyl]-1,3,3-trimethylcyclopentan-1-ol

2-[(E)-3-hydroxybut-1-enyl]-1,3,3-trimethylcyclopentan-1-ol (PubChem CID 15713899) has the molecular formula C12H22O2 and a molecular weight of 198.31 g/mol. Its IUPAC name is 2-[(E)-3-hydroxybut-1-enyl]-1,3,3-trimethylcyclopentan-1-ol.

Molecular Properties

Compound Name2-[(E)-3-hydroxybut-1-enyl]-1,3,3-trimethylcyclopentan-1-ol
PubChem CID15713899
Molecular FormulaC12H22O2
Molecular Weight198.31 g/mol
Exact Mass198.16
IUPAC Name2-[(E)-3-hydroxybut-1-enyl]-1,3,3-trimethylcyclopentan-1-ol
SMILESCC(O)/C=C/C1C(C)(C)CCC1(C)O
InChIInChI=1S/C12H22O2/c1-9(13)5-6-10-11(2,3)7-8-12(10,4)14/h5-6,9-10,13-14H,7-8H2,1-4H3/b6-5+
InChIKeyAXFCMHPJQKNAPX-AATRIKPKSA-N
XLogP2.11
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-3-hydroxybut-1-enyl]-1,3,3-trimethylcyclopentan-1-ol?
The IUPAC name of 2-[(E)-3-hydroxybut-1-enyl]-1,3,3-trimethylcyclopentan-1-ol (CID 15713899) is 2-[(E)-3-hydroxybut-1-enyl]-1,3,3-trimethylcyclopentan-1-ol.
What is the SMILES notation for 2-[(E)-3-hydroxybut-1-enyl]-1,3,3-trimethylcyclopentan-1-ol?
The canonical SMILES for 2-[(E)-3-hydroxybut-1-enyl]-1,3,3-trimethylcyclopentan-1-ol is CC(O)/C=C/C1C(C)(C)CCC1(C)O.
What is the InChIKey of 2-[(E)-3-hydroxybut-1-enyl]-1,3,3-trimethylcyclopentan-1-ol?
The InChIKey is AXFCMHPJQKNAPX-AATRIKPKSA-N. The full InChI is InChI=1S/C12H22O2/c1-9(13)5-6-10-11(2,3)7-8-12(10,4)14/h5-6,9-10,13-14H,7-8H2,1-4H3/b6-5+.
What are the key properties of 2-[(E)-3-hydroxybut-1-enyl]-1,3,3-trimethylcyclopentan-1-ol?
2-[(E)-3-hydroxybut-1-enyl]-1,3,3-trimethylcyclopentan-1-ol has a molecular weight of 198.31 g/mol, XLogP of 2.11, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-3-hydroxybut-1-enyl]-1,3,3-trimethylcyclopentan-1-ol is sourced from PubChem (CID 15713899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).