1-cyclopropylhept-5-yn-2-one

C10H14O — CID 104803463

IUPAC1-cyclopropylhept-5-yn-2-one
SMILESCC#CCCC(=O)CC1CC1
InChIInChI=1S/C10H14O/c1-2-3-4-5-10(11)8-9-6-7-9/h9H,4-8H2,1H3
InChIKeyBKXNYTUQVQDEBK-UHFFFAOYSA-N
MW150.22 g/mol
LogP2.16
Rot. Bonds4

About 1-cyclopropylhept-5-yn-2-one

1-cyclopropylhept-5-yn-2-one (PubChem CID 104803463) has the molecular formula C10H14O and a molecular weight of 150.22 g/mol. Its IUPAC name is 1-cyclopropylhept-5-yn-2-one.

Molecular Properties

Compound Name1-cyclopropylhept-5-yn-2-one
PubChem CID104803463
Molecular FormulaC10H14O
Molecular Weight150.22 g/mol
Exact Mass150.10
IUPAC Name1-cyclopropylhept-5-yn-2-one
SMILESCC#CCCC(=O)CC1CC1
InChIInChI=1S/C10H14O/c1-2-3-4-5-10(11)8-9-6-7-9/h9H,4-8H2,1H3
InChIKeyBKXNYTUQVQDEBK-UHFFFAOYSA-N
XLogP2.16
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.22
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-piperidin-4-ylhept-5-yn-2-one
CID 116560051
1-(2-bicyclo[2.2.1]heptanyl)hept-5-yn-2-one
CID 115801619
1-(4-aminopiperidin-1-yl)hept-5-yn-2-one
CID 116593394
2-cyclopropyl-N-pent-3-ynylacetamide
CID 104581149
1-cyclopropylhex-4-yn-1-one
CID 63351582
1-amino-1-cyclopropyloct-6-yn-3-one
CID 116608937
1-hydroxynon-7-yn-4-one
CID 106677619
1-cyclopropyl-4-(methylamino)butan-2-one
CID 116561221
1-cycloheptylhex-5-yn-2-one
CID 114972742
1-(7-bicyclo[4.1.0]heptanyl)hex-4-yn-1-one
CID 115801586
1-(prop-2-ynylamino)hept-5-yn-2-one
CID 116589646
1-propoxyhept-5-yn-2-one
CID 104803128

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropylhept-5-yn-2-one?
The IUPAC name of 1-cyclopropylhept-5-yn-2-one (CID 104803463) is 1-cyclopropylhept-5-yn-2-one.
What is the SMILES notation for 1-cyclopropylhept-5-yn-2-one?
The canonical SMILES for 1-cyclopropylhept-5-yn-2-one is CC#CCCC(=O)CC1CC1.
What is the InChIKey of 1-cyclopropylhept-5-yn-2-one?
The InChIKey is BKXNYTUQVQDEBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O/c1-2-3-4-5-10(11)8-9-6-7-9/h9H,4-8H2,1H3.
What are the key properties of 1-cyclopropylhept-5-yn-2-one?
1-cyclopropylhept-5-yn-2-one has a molecular weight of 150.22 g/mol, XLogP of 2.16, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropylhept-5-yn-2-one is sourced from PubChem (CID 104803463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).