(3R,4S)-4,5-dimethylhexa-1,5-dien-3-ol

C8H14O — CID 122227998

IUPAC(3R,4S)-4,5-dimethylhexa-1,5-dien-3-ol
SMILESC=C[C@@H](O)[C@@H](C)C(=C)C
InChIInChI=1S/C8H14O/c1-5-8(9)7(4)6(2)3/h5,7-9H,1-2H2,3-4H3/t7-,8+/m0/s1
InChIKeyHSJTYNJGVHGDNL-JGVFFNPUSA-N
MW126.20 g/mol
LogP1.75
Rot. Bonds3

About (3R,4S)-4,5-dimethylhexa-1,5-dien-3-ol

(3R,4S)-4,5-dimethylhexa-1,5-dien-3-ol (PubChem CID 122227998) has the molecular formula C8H14O and a molecular weight of 126.20 g/mol. Its IUPAC name is (3R,4S)-4,5-dimethylhexa-1,5-dien-3-ol.

Molecular Properties

Compound Name(3R,4S)-4,5-dimethylhexa-1,5-dien-3-ol
PubChem CID122227998
Molecular FormulaC8H14O
Molecular Weight126.20 g/mol
Exact Mass126.10
IUPAC Name(3R,4S)-4,5-dimethylhexa-1,5-dien-3-ol
SMILESC=C[C@@H](O)[C@@H](C)C(=C)C
InChIInChI=1S/C8H14O/c1-5-8(9)7(4)6(2)3/h5,7-9H,1-2H2,3-4H3/t7-,8+/m0/s1
InChIKeyHSJTYNJGVHGDNL-JGVFFNPUSA-N
XLogP1.75
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500126.20
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4,5-dimethylhexa-1,5-dien-3-ol?
The IUPAC name of (3R,4S)-4,5-dimethylhexa-1,5-dien-3-ol (CID 122227998) is (3R,4S)-4,5-dimethylhexa-1,5-dien-3-ol.
What is the SMILES notation for (3R,4S)-4,5-dimethylhexa-1,5-dien-3-ol?
The canonical SMILES for (3R,4S)-4,5-dimethylhexa-1,5-dien-3-ol is C=C[C@@H](O)[C@@H](C)C(=C)C.
What is the InChIKey of (3R,4S)-4,5-dimethylhexa-1,5-dien-3-ol?
The InChIKey is HSJTYNJGVHGDNL-JGVFFNPUSA-N. The full InChI is InChI=1S/C8H14O/c1-5-8(9)7(4)6(2)3/h5,7-9H,1-2H2,3-4H3/t7-,8+/m0/s1.
What are the key properties of (3R,4S)-4,5-dimethylhexa-1,5-dien-3-ol?
(3R,4S)-4,5-dimethylhexa-1,5-dien-3-ol has a molecular weight of 126.20 g/mol, XLogP of 1.75, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4,5-dimethylhexa-1,5-dien-3-ol is sourced from PubChem (CID 122227998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).