(2S)-3-methylhexa-3,5-dien-2-ol

C7H12O — CID 91237293

IUPAC(2S)-3-methylhexa-3,5-dien-2-ol
SMILESC=CC=C(C)[C@H](C)O
InChIInChI=1S/C7H12O/c1-4-5-6(2)7(3)8/h4-5,7-8H,1H2,2-3H3/t7-/m0/s1
InChIKeyKDUFXTLSDDDMAM-ZETCQYMHSA-N
MW112.17 g/mol
LogP1.50
Rot. Bonds2

About (2S)-3-methylhexa-3,5-dien-2-ol

(2S)-3-methylhexa-3,5-dien-2-ol (PubChem CID 91237293) has the molecular formula C7H12O and a molecular weight of 112.17 g/mol. Its IUPAC name is (2S)-3-methylhexa-3,5-dien-2-ol.

Molecular Properties

Compound Name(2S)-3-methylhexa-3,5-dien-2-ol
PubChem CID91237293
Molecular FormulaC7H12O
Molecular Weight112.17 g/mol
Exact Mass112.09
IUPAC Name(2S)-3-methylhexa-3,5-dien-2-ol
SMILESC=CC=C(C)[C@H](C)O
InChIInChI=1S/C7H12O/c1-4-5-6(2)7(3)8/h4-5,7-8H,1H2,2-3H3/t7-/m0/s1
InChIKeyKDUFXTLSDDDMAM-ZETCQYMHSA-N
XLogP1.50
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
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': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(2E)-2-methylpenta-2,4-diene-1,1-diol
CID 142275116
(2E)-2-methyl-1-(methylamino)penta-2,4-dien-1-ol
CID 134266797
4-propan-2-yloxypenta-1,3-diene
CID 123824588
(3E,5S)-4-methyl-5-propan-2-ylsulfanylhepta-1,3-diene
CID 58597093
(3E,6E)-4,5-dimethylocta-1,3,6-triene
CID 12533133
(3E)-4,5,7-trimethylocta-1,3,7-triene
CID 178162808
2-prop-2-enylidenebutane-1,3-diol
CID 175263998
(2Z)-1-methoxy-2-methylpenta-2,4-dien-1-amine
CID 167020251
(3E)-3-[(Z)-prop-1-enyl]hexa-3,5-dien-2-ol
CID 87112963
(3Z,5E)-6,7-dimethyl-4-propan-2-ylocta-1,3,5-triene
CID 167471627
(3E)-3-methylocta-3,7-dien-2-ol
CID 20501690
(3Z,5E)-6,7-dimethyl-4-propan-2-ylocta-1,3,5-triene;ethane
CID 167471626

Frequently Asked Questions

What is the IUPAC name of (2S)-3-methylhexa-3,5-dien-2-ol?
The IUPAC name of (2S)-3-methylhexa-3,5-dien-2-ol (CID 91237293) is (2S)-3-methylhexa-3,5-dien-2-ol.
What is the SMILES notation for (2S)-3-methylhexa-3,5-dien-2-ol?
The canonical SMILES for (2S)-3-methylhexa-3,5-dien-2-ol is C=CC=C(C)[C@H](C)O.
What is the InChIKey of (2S)-3-methylhexa-3,5-dien-2-ol?
The InChIKey is KDUFXTLSDDDMAM-ZETCQYMHSA-N. The full InChI is InChI=1S/C7H12O/c1-4-5-6(2)7(3)8/h4-5,7-8H,1H2,2-3H3/t7-/m0/s1.
What are the key properties of (2S)-3-methylhexa-3,5-dien-2-ol?
(2S)-3-methylhexa-3,5-dien-2-ol has a molecular weight of 112.17 g/mol, XLogP of 1.50, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methylhexa-3,5-dien-2-ol is sourced from PubChem (CID 91237293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).