5-(4-methylpent-4-enyl)-3,4,7,8-tetrahydro-2H-oxocine

C13H22O — CID 123614824

IUPAC5-(4-methylpent-4-enyl)-3,4,7,8-tetrahydro-2H-oxocine
SMILESC=C(C)CCCC1=CCCOCCC1
InChIInChI=1S/C13H22O/c1-12(2)6-3-7-13-8-4-10-14-11-5-9-13/h8H,1,3-7,9-11H2,2H3
InChIKeyYCRMEAQBJHNLKO-UHFFFAOYSA-N
MW194.32 g/mol
LogP3.86
Rot. Bonds4

About 5-(4-methylpent-4-enyl)-3,4,7,8-tetrahydro-2H-oxocine

5-(4-methylpent-4-enyl)-3,4,7,8-tetrahydro-2H-oxocine (PubChem CID 123614824) has the molecular formula C13H22O and a molecular weight of 194.32 g/mol. Its IUPAC name is 5-(4-methylpent-4-enyl)-3,4,7,8-tetrahydro-2H-oxocine.

Molecular Properties

Compound Name5-(4-methylpent-4-enyl)-3,4,7,8-tetrahydro-2H-oxocine
PubChem CID123614824
Molecular FormulaC13H22O
Molecular Weight194.32 g/mol
Exact Mass194.17
IUPAC Name5-(4-methylpent-4-enyl)-3,4,7,8-tetrahydro-2H-oxocine
SMILESC=C(C)CCCC1=CCCOCCC1
InChIInChI=1S/C13H22O/c1-12(2)6-3-7-13-8-4-10-14-11-5-9-13/h8H,1,3-7,9-11H2,2H3
InChIKeyYCRMEAQBJHNLKO-UHFFFAOYSA-N
XLogP3.86
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.32
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3,4-dimethylidene-1-(4-methylpent-4-enyl)cycloundecene
CID 123248552
1-[4-(cyclopenten-1-yl)butyl]cyclopentene
CID 10420053
4-(cyclohexen-1-yl)butanamide
CID 165359181
(E)-1-[3-(2,3,6,7-tetrahydrooxepin-4-yl)propylimino]but-2-en-2-ol
CID 130255616
1-(3,4-dimethylpent-4-enyl)cyclohexene
CID 143128247
7-(cyclopenten-1-yl)heptanoic acid
CID 23035884
1-butylcyclononene
CID 56981158
1-(cyclohexen-1-yl)-N,5-dimethylhex-5-en-2-amine
CID 114475921
1-(2-methylprop-2-enyl)cycloocta-1,5-diene
CID 10170477
1-octylcyclohexene
CID 519088
1-pentylcyclododecene
CID 150654776
1-hexylcycloheptene
CID 15587826

Frequently Asked Questions

What is the IUPAC name of 5-(4-methylpent-4-enyl)-3,4,7,8-tetrahydro-2H-oxocine?
The IUPAC name of 5-(4-methylpent-4-enyl)-3,4,7,8-tetrahydro-2H-oxocine (CID 123614824) is 5-(4-methylpent-4-enyl)-3,4,7,8-tetrahydro-2H-oxocine.
What is the SMILES notation for 5-(4-methylpent-4-enyl)-3,4,7,8-tetrahydro-2H-oxocine?
The canonical SMILES for 5-(4-methylpent-4-enyl)-3,4,7,8-tetrahydro-2H-oxocine is C=C(C)CCCC1=CCCOCCC1.
What is the InChIKey of 5-(4-methylpent-4-enyl)-3,4,7,8-tetrahydro-2H-oxocine?
The InChIKey is YCRMEAQBJHNLKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O/c1-12(2)6-3-7-13-8-4-10-14-11-5-9-13/h8H,1,3-7,9-11H2,2H3.
What are the key properties of 5-(4-methylpent-4-enyl)-3,4,7,8-tetrahydro-2H-oxocine?
5-(4-methylpent-4-enyl)-3,4,7,8-tetrahydro-2H-oxocine has a molecular weight of 194.32 g/mol, XLogP of 3.86, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methylpent-4-enyl)-3,4,7,8-tetrahydro-2H-oxocine is sourced from PubChem (CID 123614824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).