1-but-3-enyl-4,4-dimethylcycloheptan-1-ol

C13H24O — CID 130913852

IUPAC1-but-3-enyl-4,4-dimethylcycloheptan-1-ol
SMILESC=CCCC1(O)CCCC(C)(C)CC1
InChIInChI=1S/C13H24O/c1-4-5-8-13(14)9-6-7-12(2,3)10-11-13/h4,14H,1,5-11H2,2-3H3
InChIKeyFDLWCCSBLFXWEO-UHFFFAOYSA-N
MW196.33 g/mol
LogP3.67
Rot. Bonds3

About 1-but-3-enyl-4,4-dimethylcycloheptan-1-ol

1-but-3-enyl-4,4-dimethylcycloheptan-1-ol (PubChem CID 130913852) has the molecular formula C13H24O and a molecular weight of 196.33 g/mol. Its IUPAC name is 1-but-3-enyl-4,4-dimethylcycloheptan-1-ol.

Molecular Properties

Compound Name1-but-3-enyl-4,4-dimethylcycloheptan-1-ol
PubChem CID130913852
Molecular FormulaC13H24O
Molecular Weight196.33 g/mol
Exact Mass196.18
IUPAC Name1-but-3-enyl-4,4-dimethylcycloheptan-1-ol
SMILESC=CCCC1(O)CCCC(C)(C)CC1
InChIInChI=1S/C13H24O/c1-4-5-8-13(14)9-6-7-12(2,3)10-11-13/h4,14H,1,5-11H2,2-3H3
InChIKeyFDLWCCSBLFXWEO-UHFFFAOYSA-N
XLogP3.67
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.33
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[(hept-6-enylamino)methyl]-4,4-dimethylcyclohexan-1-ol
CID 107006902
4,4-dimethyl-1-(methylaminomethyl)cycloheptan-1-ol
CID 65087135
1-[(E)-pent-3-enyl]cyclobutan-1-ol
CID 143807113
1-(ethoxymethyl)-4,4-dimethylcycloheptan-1-ol
CID 79567542
4,4-dimethyl-1-(3-phenylpropyl)cycloheptan-1-ol
CID 65151412
N-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]pent-4-enamide
CID 65119283
1,1-dimethylcyclohexane;pent-1-ene;propane
CID 143331368
4,4-dimethyl-1-[3-(oxolan-2-yl)propyl]cycloheptan-1-ol
CID 65167036
2-(1-hydroxy-4,4-dimethylcyclohexyl)acetaldehyde
CID 114795274
1-(2-cyclopropylethyl)-4,4-dimethylcyclohexan-1-ol
CID 106590452
5-(1-hydroxycyclopentyl)pentanal
CID 170984660
1-[(hept-6-enylamino)methyl]cycloheptan-1-ol
CID 107006904

Frequently Asked Questions

What is the IUPAC name of 1-but-3-enyl-4,4-dimethylcycloheptan-1-ol?
The IUPAC name of 1-but-3-enyl-4,4-dimethylcycloheptan-1-ol (CID 130913852) is 1-but-3-enyl-4,4-dimethylcycloheptan-1-ol.
What is the SMILES notation for 1-but-3-enyl-4,4-dimethylcycloheptan-1-ol?
The canonical SMILES for 1-but-3-enyl-4,4-dimethylcycloheptan-1-ol is C=CCCC1(O)CCCC(C)(C)CC1.
What is the InChIKey of 1-but-3-enyl-4,4-dimethylcycloheptan-1-ol?
The InChIKey is FDLWCCSBLFXWEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O/c1-4-5-8-13(14)9-6-7-12(2,3)10-11-13/h4,14H,1,5-11H2,2-3H3.
What are the key properties of 1-but-3-enyl-4,4-dimethylcycloheptan-1-ol?
1-but-3-enyl-4,4-dimethylcycloheptan-1-ol has a molecular weight of 196.33 g/mol, XLogP of 3.67, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-but-3-enyl-4,4-dimethylcycloheptan-1-ol is sourced from PubChem (CID 130913852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).