(3S)-3-methylhexa-1,5-dien-3-ol

C7H12O — CID 11564468

IUPAC(3S)-3-methylhexa-1,5-dien-3-ol
SMILESC=CC[C@](C)(O)C=C
InChIInChI=1S/C7H12O/c1-4-6-7(3,8)5-2/h4-5,8H,1-2,6H2,3H3/t7-/m1/s1
InChIKeyUZGAAWKQDMQLLN-SSDOTTSWSA-N
MW112.17 g/mol
LogP1.50
Rot. Bonds3

About (3S)-3-methylhexa-1,5-dien-3-ol

(3S)-3-methylhexa-1,5-dien-3-ol (PubChem CID 11564468) has the molecular formula C7H12O and a molecular weight of 112.17 g/mol. Its IUPAC name is (3S)-3-methylhexa-1,5-dien-3-ol.

Molecular Properties

Compound Name(3S)-3-methylhexa-1,5-dien-3-ol
PubChem CID11564468
Molecular FormulaC7H12O
Molecular Weight112.17 g/mol
Exact Mass112.09
IUPAC Name(3S)-3-methylhexa-1,5-dien-3-ol
SMILESC=CC[C@](C)(O)C=C
InChIInChI=1S/C7H12O/c1-4-6-7(3,8)5-2/h4-5,8H,1-2,6H2,3H3/t7-/m1/s1
InChIKeyUZGAAWKQDMQLLN-SSDOTTSWSA-N
XLogP1.50
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500112.17
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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CID 92533073
(6S,10S)-2,6,10-trimethyldodeca-3,7,11-triene-2,6,10-triol
CID 163086430
(5E)-3-methyl-6-methylsulfanylhexa-1,5-dien-3-ol
CID 5368118
1-bromo-2-methylbut-3-en-2-ol
CID 551234
2-methyl-1-methylsulfanylbut-3-en-2-ol
CID 119098384
(3S)-3-hydroxy-3-methylpent-4-enenitrile
CID 11491924
2-methyl-1-methylsulfanylpent-4-en-2-ol
CID 13218065
1-amino-2-methylpent-4-en-2-ol;hydrochloride
CID 134542347
2-(hydroxymethyl)-2-methyl-3-prop-2-enylhex-5-ene-1,3-diol
CID 23007820
3-hydroxy-3-methylpent-4-enenitrile
CID 12522362
3-methylhexa-1,5-diene-3-thiol
CID 123943954

Frequently Asked Questions

What is the IUPAC name of (3S)-3-methylhexa-1,5-dien-3-ol?
The IUPAC name of (3S)-3-methylhexa-1,5-dien-3-ol (CID 11564468) is (3S)-3-methylhexa-1,5-dien-3-ol.
What is the SMILES notation for (3S)-3-methylhexa-1,5-dien-3-ol?
The canonical SMILES for (3S)-3-methylhexa-1,5-dien-3-ol is C=CC[C@](C)(O)C=C.
What is the InChIKey of (3S)-3-methylhexa-1,5-dien-3-ol?
The InChIKey is UZGAAWKQDMQLLN-SSDOTTSWSA-N. The full InChI is InChI=1S/C7H12O/c1-4-6-7(3,8)5-2/h4-5,8H,1-2,6H2,3H3/t7-/m1/s1.
What are the key properties of (3S)-3-methylhexa-1,5-dien-3-ol?
(3S)-3-methylhexa-1,5-dien-3-ol has a molecular weight of 112.17 g/mol, XLogP of 1.50, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-methylhexa-1,5-dien-3-ol is sourced from PubChem (CID 11564468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).