3-propylhept-3-en-2-one

C10H18O — CID 537652

IUPAC3-propylhept-3-en-2-one
SMILESCCCC=C(CCC)C(C)=O
InChIInChI=1S/C10H18O/c1-4-6-8-10(7-5-2)9(3)11/h8H,4-7H2,1-3H3
InChIKeyAUXPFOMJVMFAIF-UHFFFAOYSA-N
MW154.25 g/mol
LogP3.10
Rot. Bonds5

About 3-propylhept-3-en-2-one

3-propylhept-3-en-2-one (PubChem CID 537652) has the molecular formula C10H18O and a molecular weight of 154.25 g/mol. Its IUPAC name is 3-propylhept-3-en-2-one.

Molecular Properties

Compound Name3-propylhept-3-en-2-one
PubChem CID537652
Molecular FormulaC10H18O
Molecular Weight154.25 g/mol
Exact Mass154.14
IUPAC Name3-propylhept-3-en-2-one
SMILESCCCC=C(CCC)C(C)=O
InChIInChI=1S/C10H18O/c1-4-6-8-10(7-5-2)9(3)11/h8H,4-7H2,1-3H3
InChIKeyAUXPFOMJVMFAIF-UHFFFAOYSA-N
XLogP3.10
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.25
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-3-(2-trimethylsilylethyl)hept-3-en-2-one
CID 11298818
N,N-dimethyl-2-propylhex-2-enamide
CID 175550014
2-propylhex-2-eneperoxoic acid
CID 175435177
(E)-9-acetyltetradec-9-enoic acid
CID 87201562
9-acetyloctadec-9-enoic acid
CID 123865371
(E)-3-iodohept-3-en-2-one
CID 101368269
6-ethyldec-6-ene-2,5-dione
CID 57181280
(E)-N-dodecyl-2-propylhex-2-enamide
CID 102089072
2-propylhex-2-enedioic acid
CID 163107431
3-ethyl-7-methylocta-3,7-dien-2-one
CID 54536933
(E)-2-ethylhex-2-enamide
CID 87982228
(Z)-5-prop-1-en-2-ylnon-4-ene
CID 177440529

Frequently Asked Questions

What is the IUPAC name of 3-propylhept-3-en-2-one?
The IUPAC name of 3-propylhept-3-en-2-one (CID 537652) is 3-propylhept-3-en-2-one.
What is the SMILES notation for 3-propylhept-3-en-2-one?
The canonical SMILES for 3-propylhept-3-en-2-one is CCCC=C(CCC)C(C)=O.
What is the InChIKey of 3-propylhept-3-en-2-one?
The InChIKey is AUXPFOMJVMFAIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O/c1-4-6-8-10(7-5-2)9(3)11/h8H,4-7H2,1-3H3.
What are the key properties of 3-propylhept-3-en-2-one?
3-propylhept-3-en-2-one has a molecular weight of 154.25 g/mol, XLogP of 3.10, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propylhept-3-en-2-one is sourced from PubChem (CID 537652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).