(3S)-2,6-dimethylhepta-1,5-dien-3-ol

C9H16O — CID 12774566

IUPAC(3S)-2,6-dimethylhepta-1,5-dien-3-ol
SMILESC=C(C)[C@@H](O)CC=C(C)C
InChIInChI=1S/C9H16O/c1-7(2)5-6-9(10)8(3)4/h5,9-10H,3,6H2,1-2,4H3/t9-/m0/s1
InChIKeyCSASCUZDIRYDDE-VIFPVBQESA-N
MW140.23 g/mol
LogP2.28
Rot. Bonds3

About (3S)-2,6-dimethylhepta-1,5-dien-3-ol

(3S)-2,6-dimethylhepta-1,5-dien-3-ol (PubChem CID 12774566) has the molecular formula C9H16O and a molecular weight of 140.23 g/mol. Its IUPAC name is (3S)-2,6-dimethylhepta-1,5-dien-3-ol.

Molecular Properties

Compound Name(3S)-2,6-dimethylhepta-1,5-dien-3-ol
PubChem CID12774566
Molecular FormulaC9H16O
Molecular Weight140.23 g/mol
Exact Mass140.12
IUPAC Name(3S)-2,6-dimethylhepta-1,5-dien-3-ol
SMILESC=C(C)[C@@H](O)CC=C(C)C
InChIInChI=1S/C9H16O/c1-7(2)5-6-9(10)8(3)4/h5,9-10H,3,6H2,1-2,4H3/t9-/m0/s1
InChIKeyCSASCUZDIRYDDE-VIFPVBQESA-N
XLogP2.28
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.23
LogP ≤ 52.28
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 (3S)-2,6-dimethylhepta-1,5-dien-3-ol?
The IUPAC name of (3S)-2,6-dimethylhepta-1,5-dien-3-ol (CID 12774566) is (3S)-2,6-dimethylhepta-1,5-dien-3-ol.
What is the SMILES notation for (3S)-2,6-dimethylhepta-1,5-dien-3-ol?
The canonical SMILES for (3S)-2,6-dimethylhepta-1,5-dien-3-ol is C=C(C)[C@@H](O)CC=C(C)C.
What is the InChIKey of (3S)-2,6-dimethylhepta-1,5-dien-3-ol?
The InChIKey is CSASCUZDIRYDDE-VIFPVBQESA-N. The full InChI is InChI=1S/C9H16O/c1-7(2)5-6-9(10)8(3)4/h5,9-10H,3,6H2,1-2,4H3/t9-/m0/s1.
What are the key properties of (3S)-2,6-dimethylhepta-1,5-dien-3-ol?
(3S)-2,6-dimethylhepta-1,5-dien-3-ol has a molecular weight of 140.23 g/mol, XLogP of 2.28, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2,6-dimethylhepta-1,5-dien-3-ol is sourced from PubChem (CID 12774566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).