buta-1,3-dien-2-ol;1-butan-2-yl-1,2,2-trimethylcyclopentane;ethane

C18H36O — CID 143365281

IUPACbuta-1,3-dien-2-ol;1-butan-2-yl-1,2,2-trimethylcyclopentane;ethane
SMILESC=CC(=C)O.CC.CCC(C)C1(C)CCCC1(C)C
InChIInChI=1S/C12H24.C4H6O.C2H6/c1-6-10(2)12(5)9-7-8-11(12,3)4;1-3-4(2)5;1-2/h10H,6-9H2,1-5H3;3,5H,1-2H2;1-2H3
InChIKeyDWGNOMDGFDRFFB-UHFFFAOYSA-N
MW268.48 g/mol
LogP6.52
Rot. Bonds3

About buta-1,3-dien-2-ol;1-butan-2-yl-1,2,2-trimethylcyclopentane;ethane

buta-1,3-dien-2-ol;1-butan-2-yl-1,2,2-trimethylcyclopentane;ethane (PubChem CID 143365281) has the molecular formula C18H36O and a molecular weight of 268.48 g/mol. Its IUPAC name is buta-1,3-dien-2-ol;1-butan-2-yl-1,2,2-trimethylcyclopentane;ethane.

Molecular Properties

Compound Namebuta-1,3-dien-2-ol;1-butan-2-yl-1,2,2-trimethylcyclopentane;ethane
PubChem CID143365281
Molecular FormulaC18H36O
Molecular Weight268.48 g/mol
Exact Mass268.28
IUPAC Namebuta-1,3-dien-2-ol;1-butan-2-yl-1,2,2-trimethylcyclopentane;ethane
SMILESC=CC(=C)O.CC.CCC(C)C1(C)CCCC1(C)C
InChIInChI=1S/C12H24.C4H6O.C2H6/c1-6-10(2)12(5)9-7-8-11(12,3)4;1-3-4(2)5;1-2/h10H,6-9H2,1-5H3;3,5H,1-2H2;1-2H3
InChIKeyDWGNOMDGFDRFFB-UHFFFAOYSA-N
XLogP6.52
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500268.48
LogP ≤ 56.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze buta-1,3-dien-2-ol;1-butan-2-yl-1,2,2-trimethylcyclopentane;ethane with MolForge

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Launch Full Analysis

Related Compounds

1-butan-2-yl-1-methylcyclobutane;ethane
CID 167444741
2-(1,2,2-trimethylcyclopentyl)pentanoic acid
CID 139578285
2-butan-2-yl-1,2-dimethylpyrrolidine
CID 89025090
5-butan-2-yl-5-methyloxolane-2-carbaldehyde
CID 130584458
2-(1-butan-2-ylcyclopentyl)acetic acid
CID 83817372
2-(1-butan-2-ylcyclohexyl)acetic acid
CID 83819034
1-(1-ethenyl-2,2-dimethylcyclopentyl)oxy-2,2-dimethylbutan-1-ol
CID 170090403
(1,2,2-trimethylcyclohexyl)methanediamine
CID 142614010
(2-ethenyl-1-methyl-2-propan-2-ylcyclopentyl)methanol
CID 130127211
2-(1,2,2,3-tetramethylpiperidin-3-yl)but-3-enoic acid
CID 174480501
1-(2-ethylbutyl)-2,2-dimethylcyclopentan-1-ol
CID 82929328
2,2-dimethyl-1-(4-methylpentan-2-yl)cyclopentan-1-ol
CID 130519516

Frequently Asked Questions

What is the IUPAC name of buta-1,3-dien-2-ol;1-butan-2-yl-1,2,2-trimethylcyclopentane;ethane?
The IUPAC name of buta-1,3-dien-2-ol;1-butan-2-yl-1,2,2-trimethylcyclopentane;ethane (CID 143365281) is buta-1,3-dien-2-ol;1-butan-2-yl-1,2,2-trimethylcyclopentane;ethane.
What is the SMILES notation for buta-1,3-dien-2-ol;1-butan-2-yl-1,2,2-trimethylcyclopentane;ethane?
The canonical SMILES for buta-1,3-dien-2-ol;1-butan-2-yl-1,2,2-trimethylcyclopentane;ethane is C=CC(=C)O.CC.CCC(C)C1(C)CCCC1(C)C.
What is the InChIKey of buta-1,3-dien-2-ol;1-butan-2-yl-1,2,2-trimethylcyclopentane;ethane?
The InChIKey is DWGNOMDGFDRFFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24.C4H6O.C2H6/c1-6-10(2)12(5)9-7-8-11(12,3)4;1-3-4(2)5;1-2/h10H,6-9H2,1-5H3;3,5H,1-2H2;1-2H3.
What are the key properties of buta-1,3-dien-2-ol;1-butan-2-yl-1,2,2-trimethylcyclopentane;ethane?
buta-1,3-dien-2-ol;1-butan-2-yl-1,2,2-trimethylcyclopentane;ethane has a molecular weight of 268.48 g/mol, XLogP of 6.52, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for buta-1,3-dien-2-ol;1-butan-2-yl-1,2,2-trimethylcyclopentane;ethane is sourced from PubChem (CID 143365281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).