(6-butyl-3-hept-5-enyl-5-methyl-4-propyl-2H-oxepin-7-ylidene)methanone

C22H34O2 — CID 123791375

IUPAC(6-butyl-3-hept-5-enyl-5-methyl-4-propyl-2H-oxepin-7-ylidene)methanone
SMILESCC=CCCCCC1=C(CCC)C(C)=C(CCCC)C(=C=O)OC1
InChIInChI=1S/C22H34O2/c1-5-8-10-11-12-14-19-17-24-22(16-23)21(15-9-6-2)18(4)20(19)13-7-3/h5,8H,6-7,9-15,17H2,1-4H3
InChIKeyPCBQETUEJWWXNZ-UHFFFAOYSA-N
MW330.51 g/mol
LogP6.47
Rot. Bonds10

About (6-butyl-3-hept-5-enyl-5-methyl-4-propyl-2H-oxepin-7-ylidene)methanone

(6-butyl-3-hept-5-enyl-5-methyl-4-propyl-2H-oxepin-7-ylidene)methanone (PubChem CID 123791375) has the molecular formula C22H34O2 and a molecular weight of 330.51 g/mol. Its IUPAC name is (6-butyl-3-hept-5-enyl-5-methyl-4-propyl-2H-oxepin-7-ylidene)methanone.

Molecular Properties

Compound Name(6-butyl-3-hept-5-enyl-5-methyl-4-propyl-2H-oxepin-7-ylidene)methanone
PubChem CID123791375
Molecular FormulaC22H34O2
Molecular Weight330.51 g/mol
Exact Mass330.26
IUPAC Name(6-butyl-3-hept-5-enyl-5-methyl-4-propyl-2H-oxepin-7-ylidene)methanone
SMILESCC=CCCCCC1=C(CCC)C(C)=C(CCCC)C(=C=O)OC1
InChIInChI=1S/C22H34O2/c1-5-8-10-11-12-14-19-17-24-22(16-23)21(15-9-6-2)18(4)20(19)13-7-3/h5,8H,6-7,9-15,17H2,1-4H3
InChIKeyPCBQETUEJWWXNZ-UHFFFAOYSA-N
XLogP6.47
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.51
LogP ≤ 56.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(Z)-oct-2-ene
CID 5356796
(Z)-icos-2-ene
CID 5352524
oct-2-ene;hydrochloride
CID 86744102
dec-2-ene;oxolane-2,5-dione
CID 175141022
octadeca-2,10-diene
CID 54270716
1,2,3,4-tetrabutylcyclopenta-1,3-diene
CID 14094225
(2E,8Z)-pentadeca-2,8-diene
CID 173032001
pentadeca-2,10-diene
CID 174048350
formic acid;oct-2-ene
CID 159391664
2,3-dibutyl-4,5-dipropylcyclopenta-2,4-dien-1-one
CID 86058900
pentadeca-2,6-diene
CID 165019979
sodium;hydride;octadec-2-ene
CID 175594563

Frequently Asked Questions

What is the IUPAC name of (6-butyl-3-hept-5-enyl-5-methyl-4-propyl-2H-oxepin-7-ylidene)methanone?
The IUPAC name of (6-butyl-3-hept-5-enyl-5-methyl-4-propyl-2H-oxepin-7-ylidene)methanone (CID 123791375) is (6-butyl-3-hept-5-enyl-5-methyl-4-propyl-2H-oxepin-7-ylidene)methanone.
What is the SMILES notation for (6-butyl-3-hept-5-enyl-5-methyl-4-propyl-2H-oxepin-7-ylidene)methanone?
The canonical SMILES for (6-butyl-3-hept-5-enyl-5-methyl-4-propyl-2H-oxepin-7-ylidene)methanone is CC=CCCCCC1=C(CCC)C(C)=C(CCCC)C(=C=O)OC1.
What is the InChIKey of (6-butyl-3-hept-5-enyl-5-methyl-4-propyl-2H-oxepin-7-ylidene)methanone?
The InChIKey is PCBQETUEJWWXNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34O2/c1-5-8-10-11-12-14-19-17-24-22(16-23)21(15-9-6-2)18(4)20(19)13-7-3/h5,8H,6-7,9-15,17H2,1-4H3.
What are the key properties of (6-butyl-3-hept-5-enyl-5-methyl-4-propyl-2H-oxepin-7-ylidene)methanone?
(6-butyl-3-hept-5-enyl-5-methyl-4-propyl-2H-oxepin-7-ylidene)methanone has a molecular weight of 330.51 g/mol, XLogP of 6.47, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6-butyl-3-hept-5-enyl-5-methyl-4-propyl-2H-oxepin-7-ylidene)methanone is sourced from PubChem (CID 123791375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).