but-1-ene;(4E)-5,6-dimethylhepta-4,6-dien-2-ol

C13H24O — CID 142868240

IUPACbut-1-ene;(4E)-5,6-dimethylhepta-4,6-dien-2-ol
SMILESC=C(C)/C(C)=C/CC(C)O.C=CCC
InChIInChI=1S/C9H16O.C4H8/c1-7(2)8(3)5-6-9(4)10;1-3-4-2/h5,9-10H,1,6H2,2-4H3;3H,1,4H2,2H3/b8-5+;
InChIKeyNZSPDNLXSUKRAK-HAAWTFQLSA-N
MW196.33 g/mol
LogP3.86
Rot. Bonds4

About but-1-ene;(4E)-5,6-dimethylhepta-4,6-dien-2-ol

but-1-ene;(4E)-5,6-dimethylhepta-4,6-dien-2-ol (PubChem CID 142868240) has the molecular formula C13H24O and a molecular weight of 196.33 g/mol. Its IUPAC name is but-1-ene;(4E)-5,6-dimethylhepta-4,6-dien-2-ol.

Molecular Properties

Compound Namebut-1-ene;(4E)-5,6-dimethylhepta-4,6-dien-2-ol
PubChem CID142868240
Molecular FormulaC13H24O
Molecular Weight196.33 g/mol
Exact Mass196.18
IUPAC Namebut-1-ene;(4E)-5,6-dimethylhepta-4,6-dien-2-ol
SMILESC=C(C)/C(C)=C/CC(C)O.C=CCC
InChIInChI=1S/C9H16O.C4H8/c1-7(2)8(3)5-6-9(4)10;1-3-4-2/h5,9-10H,1,6H2,2-4H3;3H,1,4H2,2H3/b8-5+;
InChIKeyNZSPDNLXSUKRAK-HAAWTFQLSA-N
XLogP3.86
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.33
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(3E)-6-methoxy-2,3-dimethylhepta-1,3-diene
CID 89349918
5-hydroxy-2-methylhex-2-enoic acid;prop-2-enoic acid
CID 157146247
5-fluorohepta-4,6-dien-2-ol
CID 123543230
(E,5R)-5-hydroxy-2-methylhex-2-enoic acid
CID 55302737
azane;pent-4-en-2-ol
CID 22149561
(Z)-hex-2-ene-2,5-diol
CID 12871463
but-1-ene;2-methylbut-1-ene
CID 90770104
butane;but-1-ene;2-methylprop-1-ene
CID 158176864
but-1-ene;2,3-dimethylbut-2-ene
CID 144536519
bis(but-1-ene);tetrakis(2-methylpent-2-ene)
CID 158752842
but-1-ene;4-methylpent-1-ene
CID 23001909
but-1-ene;2-methylbutane
CID 142013560

Frequently Asked Questions

What is the IUPAC name of but-1-ene;(4E)-5,6-dimethylhepta-4,6-dien-2-ol?
The IUPAC name of but-1-ene;(4E)-5,6-dimethylhepta-4,6-dien-2-ol (CID 142868240) is but-1-ene;(4E)-5,6-dimethylhepta-4,6-dien-2-ol.
What is the SMILES notation for but-1-ene;(4E)-5,6-dimethylhepta-4,6-dien-2-ol?
The canonical SMILES for but-1-ene;(4E)-5,6-dimethylhepta-4,6-dien-2-ol is C=C(C)/C(C)=C/CC(C)O.C=CCC.
What is the InChIKey of but-1-ene;(4E)-5,6-dimethylhepta-4,6-dien-2-ol?
The InChIKey is NZSPDNLXSUKRAK-HAAWTFQLSA-N. The full InChI is InChI=1S/C9H16O.C4H8/c1-7(2)8(3)5-6-9(4)10;1-3-4-2/h5,9-10H,1,6H2,2-4H3;3H,1,4H2,2H3/b8-5+;.
What are the key properties of but-1-ene;(4E)-5,6-dimethylhepta-4,6-dien-2-ol?
but-1-ene;(4E)-5,6-dimethylhepta-4,6-dien-2-ol has a molecular weight of 196.33 g/mol, XLogP of 3.86, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for but-1-ene;(4E)-5,6-dimethylhepta-4,6-dien-2-ol is sourced from PubChem (CID 142868240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).