4-methoxyhept-5-en-2-yn-1-ol

C8H12O2 — CID 85444412

IUPAC4-methoxyhept-5-en-2-yn-1-ol
SMILESCC=CC(C#CCO)OC
InChIInChI=1S/C8H12O2/c1-3-5-8(10-2)6-4-7-9/h3,5,8-9H,7H2,1-2H3
InChIKeyUSCCYCXAXYBKIJ-UHFFFAOYSA-N
MW140.18 g/mol
LogP0.57
Rot. Bonds2

About 4-methoxyhept-5-en-2-yn-1-ol

4-methoxyhept-5-en-2-yn-1-ol (PubChem CID 85444412) has the molecular formula C8H12O2 and a molecular weight of 140.18 g/mol. Its IUPAC name is 4-methoxyhept-5-en-2-yn-1-ol.

Molecular Properties

Compound Name4-methoxyhept-5-en-2-yn-1-ol
PubChem CID85444412
Molecular FormulaC8H12O2
Molecular Weight140.18 g/mol
Exact Mass140.08
IUPAC Name4-methoxyhept-5-en-2-yn-1-ol
SMILESCC=CC(C#CCO)OC
InChIInChI=1S/C8H12O2/c1-3-5-8(10-2)6-4-7-9/h3,5,8-9H,7H2,1-2H3
InChIKeyUSCCYCXAXYBKIJ-UHFFFAOYSA-N
XLogP0.57
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.18
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-aminopent-2-yn-1-ol
CID 22024864
(E)-hex-4-en-2-yn-1-ol
CID 10996965
(4S)-hex-2-yne-1,4-diol
CID 102369829
(E)-non-5-en-2,7-diyne-1,4,9-triol
CID 15806321
(E,2S,3R)-3-methoxyhex-4-en-2-ol
CID 134939548
1-prop-1-ynoxybut-2-yne-1,4-diol
CID 175457291
dimethyl 2-(6-hydroxy-2-methylhex-4-yn-3-yl)propanedioate
CID 121002086
(Z,2S)-2-methylpent-3-en-1-ol
CID 101124729
4-methoxybut-2-yn-1-ol;uranium;vanadium
CID 59769730
2-methoxypent-3-enoic acid
CID 131268395
1-(4-hydroxybut-2-ynoxy)but-2-yne-1,4-diol
CID 87522220
(4S,5R)-4-methyl-6-tri(propan-2-yl)silyloxyhex-2-yne-1,5-diol
CID 102322037

Frequently Asked Questions

What is the IUPAC name of 4-methoxyhept-5-en-2-yn-1-ol?
The IUPAC name of 4-methoxyhept-5-en-2-yn-1-ol (CID 85444412) is 4-methoxyhept-5-en-2-yn-1-ol.
What is the SMILES notation for 4-methoxyhept-5-en-2-yn-1-ol?
The canonical SMILES for 4-methoxyhept-5-en-2-yn-1-ol is CC=CC(C#CCO)OC.
What is the InChIKey of 4-methoxyhept-5-en-2-yn-1-ol?
The InChIKey is USCCYCXAXYBKIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O2/c1-3-5-8(10-2)6-4-7-9/h3,5,8-9H,7H2,1-2H3.
What are the key properties of 4-methoxyhept-5-en-2-yn-1-ol?
4-methoxyhept-5-en-2-yn-1-ol has a molecular weight of 140.18 g/mol, XLogP of 0.57, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxyhept-5-en-2-yn-1-ol is sourced from PubChem (CID 85444412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).