(3R,4E)-3,4-dimethylhepta-4,6-dien-1-ol

C9H16O — CID 88900197

IUPAC(3R,4E)-3,4-dimethylhepta-4,6-dien-1-ol
SMILESC=C/C=C(\C)[C@H](C)CCO
InChIInChI=1S/C9H16O/c1-4-5-8(2)9(3)6-7-10/h4-5,9-10H,1,6-7H2,2-3H3/b8-5+/t9-/m1/s1
InChIKeyIGCPZASQRFQAGY-WHXYTISESA-N
MW140.23 g/mol
LogP2.14
Rot. Bonds4

About (3R,4E)-3,4-dimethylhepta-4,6-dien-1-ol

(3R,4E)-3,4-dimethylhepta-4,6-dien-1-ol (PubChem CID 88900197) has the molecular formula C9H16O and a molecular weight of 140.23 g/mol. Its IUPAC name is (3R,4E)-3,4-dimethylhepta-4,6-dien-1-ol.

Molecular Properties

Compound Name(3R,4E)-3,4-dimethylhepta-4,6-dien-1-ol
PubChem CID88900197
Molecular FormulaC9H16O
Molecular Weight140.23 g/mol
Exact Mass140.12
IUPAC Name(3R,4E)-3,4-dimethylhepta-4,6-dien-1-ol
SMILESC=C/C=C(\C)[C@H](C)CCO
InChIInChI=1S/C9H16O/c1-4-5-8(2)9(3)6-7-10/h4-5,9-10H,1,6-7H2,2-3H3/b8-5+/t9-/m1/s1
InChIKeyIGCPZASQRFQAGY-WHXYTISESA-N
XLogP2.14
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.23
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R,4E)-3,4-dimethylhepta-4,6-dien-1-ol?
The IUPAC name of (3R,4E)-3,4-dimethylhepta-4,6-dien-1-ol (CID 88900197) is (3R,4E)-3,4-dimethylhepta-4,6-dien-1-ol.
What is the SMILES notation for (3R,4E)-3,4-dimethylhepta-4,6-dien-1-ol?
The canonical SMILES for (3R,4E)-3,4-dimethylhepta-4,6-dien-1-ol is C=C/C=C(\C)[C@H](C)CCO.
What is the InChIKey of (3R,4E)-3,4-dimethylhepta-4,6-dien-1-ol?
The InChIKey is IGCPZASQRFQAGY-WHXYTISESA-N. The full InChI is InChI=1S/C9H16O/c1-4-5-8(2)9(3)6-7-10/h4-5,9-10H,1,6-7H2,2-3H3/b8-5+/t9-/m1/s1.
What are the key properties of (3R,4E)-3,4-dimethylhepta-4,6-dien-1-ol?
(3R,4E)-3,4-dimethylhepta-4,6-dien-1-ol has a molecular weight of 140.23 g/mol, XLogP of 2.14, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4E)-3,4-dimethylhepta-4,6-dien-1-ol is sourced from PubChem (CID 88900197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).