(E,2S)-2-prop-2-ynylhex-4-en-1-ol

C9H14O — CID 139218208

IUPAC(E,2S)-2-prop-2-ynylhex-4-en-1-ol
SMILESC#CCC(CO)C/C=C/C
InChIInChI=1S/C9H14O/c1-3-5-7-9(8-10)6-4-2/h2-3,5,9-10H,6-8H2,1H3/b5-3+
InChIKeySPMFGKHNMUPDTQ-HWKANZROSA-N
MW138.21 g/mol
LogP1.58
Rot. Bonds4

About (E,2S)-2-prop-2-ynylhex-4-en-1-ol

(E,2S)-2-prop-2-ynylhex-4-en-1-ol (PubChem CID 139218208) has the molecular formula C9H14O and a molecular weight of 138.21 g/mol. Its IUPAC name is (E,2S)-2-prop-2-ynylhex-4-en-1-ol.

Molecular Properties

Compound Name(E,2S)-2-prop-2-ynylhex-4-en-1-ol
PubChem CID139218208
Molecular FormulaC9H14O
Molecular Weight138.21 g/mol
Exact Mass138.10
IUPAC Name(E,2S)-2-prop-2-ynylhex-4-en-1-ol
SMILESC#CCC(CO)C/C=C/C
InChIInChI=1S/C9H14O/c1-3-5-7-9(8-10)6-4-2/h2-3,5,9-10H,6-8H2,1H3/b5-3+
InChIKeySPMFGKHNMUPDTQ-HWKANZROSA-N
XLogP1.58
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.21
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (E,2S)-2-prop-2-ynylhex-4-en-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E,2S)-2-prop-2-ynylhex-4-en-1-ol?
The IUPAC name of (E,2S)-2-prop-2-ynylhex-4-en-1-ol (CID 139218208) is (E,2S)-2-prop-2-ynylhex-4-en-1-ol.
What is the SMILES notation for (E,2S)-2-prop-2-ynylhex-4-en-1-ol?
The canonical SMILES for (E,2S)-2-prop-2-ynylhex-4-en-1-ol is C#CCC(CO)C/C=C/C.
What is the InChIKey of (E,2S)-2-prop-2-ynylhex-4-en-1-ol?
The InChIKey is SPMFGKHNMUPDTQ-HWKANZROSA-N. The full InChI is InChI=1S/C9H14O/c1-3-5-7-9(8-10)6-4-2/h2-3,5,9-10H,6-8H2,1H3/b5-3+.
What are the key properties of (E,2S)-2-prop-2-ynylhex-4-en-1-ol?
(E,2S)-2-prop-2-ynylhex-4-en-1-ol has a molecular weight of 138.21 g/mol, XLogP of 1.58, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2S)-2-prop-2-ynylhex-4-en-1-ol is sourced from PubChem (CID 139218208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).