(3S,5S)-4,4-dimethylhepta-1,6-diene-3,5-diol

C9H16O2 — CID 131230524

IUPAC(3S,5S)-4,4-dimethylhepta-1,6-diene-3,5-diol
SMILESC=C[C@H](O)C(C)(C)[C@@H](O)C=C
InChIInChI=1S/C9H16O2/c1-5-7(10)9(3,4)8(11)6-2/h5-8,10-11H,1-2H2,3-4H3/t7-,8-/m0/s1
InChIKeyVGLIOIMNTIZMFU-YUMQZZPRSA-N
MW156.22 g/mol
LogP1.11
Rot. Bonds4

About (3S,5S)-4,4-dimethylhepta-1,6-diene-3,5-diol

(3S,5S)-4,4-dimethylhepta-1,6-diene-3,5-diol (PubChem CID 131230524) has the molecular formula C9H16O2 and a molecular weight of 156.22 g/mol. Its IUPAC name is (3S,5S)-4,4-dimethylhepta-1,6-diene-3,5-diol.

Molecular Properties

Compound Name(3S,5S)-4,4-dimethylhepta-1,6-diene-3,5-diol
PubChem CID131230524
Molecular FormulaC9H16O2
Molecular Weight156.22 g/mol
Exact Mass156.12
IUPAC Name(3S,5S)-4,4-dimethylhepta-1,6-diene-3,5-diol
SMILESC=C[C@H](O)C(C)(C)[C@@H](O)C=C
InChIInChI=1S/C9H16O2/c1-5-7(10)9(3,4)8(11)6-2/h5-8,10-11H,1-2H2,3-4H3/t7-,8-/m0/s1
InChIKeyVGLIOIMNTIZMFU-YUMQZZPRSA-N
XLogP1.11
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.22
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4,4-Bis(hydroxymethyl)-1,6-heptadiene
CID 13157912
2-Ethyl-2-methylpent-4-en-1-ol
CID 126972063
(1R,3S)-2,2-dimethylcyclopent-4-ene-1,3-diol
CID 11768586
2,5,5-Trimethylhepta-1,6-dien-3-ol
CID 130121999
(4S,6S)-5,5-dimethylnona-1,8-diene-4,6-diol
CID 71663609
(5S)-5-(hydroxymethyl)-5-methylcyclopent-2-en-1-ol
CID 101403079
(3S)-2,2-dimethylpent-4-ene-1,3-diol
CID 124508323
4-Ethyl-2,4-dimethyl-1,5-hexadien-3-ol
CID 129878475
(2S,3S,4E)-2-ethenyl-2,5,9-trimethyldeca-4,8-diene-1,3-diol
CID 134862513
(3S,4R,5R)-4,6-dimethylhept-1-ene-3,5-diol
CID 134943392
(4R)-4-[(2R)-3,3-dimethylhex-5-en-2-yl]oxyhex-1-en-3-ol
CID 135038994
(1S,5R)-5-(hydroxymethyl)-5-methylcyclopent-2-en-1-ol
CID 10749199

Frequently Asked Questions

What is the IUPAC name of (3S,5S)-4,4-dimethylhepta-1,6-diene-3,5-diol?
The IUPAC name of (3S,5S)-4,4-dimethylhepta-1,6-diene-3,5-diol (CID 131230524) is (3S,5S)-4,4-dimethylhepta-1,6-diene-3,5-diol.
What is the SMILES notation for (3S,5S)-4,4-dimethylhepta-1,6-diene-3,5-diol?
The canonical SMILES for (3S,5S)-4,4-dimethylhepta-1,6-diene-3,5-diol is C=C[C@H](O)C(C)(C)[C@@H](O)C=C.
What is the InChIKey of (3S,5S)-4,4-dimethylhepta-1,6-diene-3,5-diol?
The InChIKey is VGLIOIMNTIZMFU-YUMQZZPRSA-N. The full InChI is InChI=1S/C9H16O2/c1-5-7(10)9(3,4)8(11)6-2/h5-8,10-11H,1-2H2,3-4H3/t7-,8-/m0/s1.
What are the key properties of (3S,5S)-4,4-dimethylhepta-1,6-diene-3,5-diol?
(3S,5S)-4,4-dimethylhepta-1,6-diene-3,5-diol has a molecular weight of 156.22 g/mol, XLogP of 1.11, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-4,4-dimethylhepta-1,6-diene-3,5-diol is sourced from PubChem (CID 131230524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).