hepta-4,5-dien-2-yn-1-ol

C7H8O — CID 130122060

IUPAChepta-4,5-dien-2-yn-1-ol
SMILESCC=C=CC#CCO
InChIInChI=1S/C7H8O/c1-2-3-4-5-6-7-8/h2,4,8H,7H2,1H3
InChIKeyUYMDREJKWFHIDL-UHFFFAOYSA-N
MW108.14 g/mol
LogP0.71
Rot. Bonds

About hepta-4,5-dien-2-yn-1-ol

hepta-4,5-dien-2-yn-1-ol (PubChem CID 130122060) has the molecular formula C7H8O and a molecular weight of 108.14 g/mol. Its IUPAC name is hepta-4,5-dien-2-yn-1-ol.

Molecular Properties

Compound Namehepta-4,5-dien-2-yn-1-ol
PubChem CID130122060
Molecular FormulaC7H8O
Molecular Weight108.14 g/mol
Exact Mass108.06
IUPAC Namehepta-4,5-dien-2-yn-1-ol
SMILESCC=C=CC#CCO
InChIInChI=1S/C7H8O/c1-2-3-4-5-6-7-8/h2,4,8H,7H2,1H3
InChIKeyUYMDREJKWFHIDL-UHFFFAOYSA-N
XLogP0.71
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500108.14
LogP ≤ 50.71
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

Pent-4-en-2-yn-1-ol
CID 76217
Hexa-4,5-dien-2-yn-1-ol
CID 12671651
Hex-5-en-3-yn-2-ol
CID 5151436
Dimethylvinylethynylcarbinol
CID 10866279
Penteninol
CID 21718080
Methylvinylethynylcarbinol
CID 53784322
Buta-1,2-dien-1-ol
CID 57473234
(E)-hex-4-en-2-yn-1-ol
CID 10996965
(4Z)-4-Hexen-2-yn-1-ol
CID 12567908
6-Methyl-hepta-4,5-dien-2-yn-1-ol
CID 12923946
(Z)-pent-1-en-3-yn-1-ol
CID 173478000
Ethanol;propa-1,2-diene
CID 174394584

Frequently Asked Questions

What is the IUPAC name of hepta-4,5-dien-2-yn-1-ol?
The IUPAC name of hepta-4,5-dien-2-yn-1-ol (CID 130122060) is hepta-4,5-dien-2-yn-1-ol.
What is the SMILES notation for hepta-4,5-dien-2-yn-1-ol?
The canonical SMILES for hepta-4,5-dien-2-yn-1-ol is CC=C=CC#CCO.
What is the InChIKey of hepta-4,5-dien-2-yn-1-ol?
The InChIKey is UYMDREJKWFHIDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O/c1-2-3-4-5-6-7-8/h2,4,8H,7H2,1H3.
What are the key properties of hepta-4,5-dien-2-yn-1-ol?
hepta-4,5-dien-2-yn-1-ol has a molecular weight of 108.14 g/mol, XLogP of 0.71, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for hepta-4,5-dien-2-yn-1-ol is sourced from PubChem (CID 130122060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).