(1S)-2-methyl-3-[(1Z)-3-methylbuta-1,3-dienyl]cyclohexa-2,4-dien-1-ol

C12H16O — CID 122666674

IUPAC(1S)-2-methyl-3-[(1Z)-3-methylbuta-1,3-dienyl]cyclohexa-2,4-dien-1-ol
SMILESC=C(C)/C=C\C1=C(C)[C@@H](O)CC=C1
InChIInChI=1S/C12H16O/c1-9(2)7-8-11-5-4-6-12(13)10(11)3/h4-5,7-8,12-13H,1,6H2,2-3H3/b8-7-/t12-/m0/s1
InChIKeyXPSHWJRLAGVGFJ-KRZKBDHCSA-N
MW176.26 g/mol
LogP2.76
Rot. Bonds2

About (1S)-2-methyl-3-[(1Z)-3-methylbuta-1,3-dienyl]cyclohexa-2,4-dien-1-ol

(1S)-2-methyl-3-[(1Z)-3-methylbuta-1,3-dienyl]cyclohexa-2,4-dien-1-ol (PubChem CID 122666674) has the molecular formula C12H16O and a molecular weight of 176.26 g/mol. Its IUPAC name is (1S)-2-methyl-3-[(1Z)-3-methylbuta-1,3-dienyl]cyclohexa-2,4-dien-1-ol.

Molecular Properties

Compound Name(1S)-2-methyl-3-[(1Z)-3-methylbuta-1,3-dienyl]cyclohexa-2,4-dien-1-ol
PubChem CID122666674
Molecular FormulaC12H16O
Molecular Weight176.26 g/mol
Exact Mass176.12
IUPAC Name(1S)-2-methyl-3-[(1Z)-3-methylbuta-1,3-dienyl]cyclohexa-2,4-dien-1-ol
SMILESC=C(C)/C=C\C1=C(C)[C@@H](O)CC=C1
InChIInChI=1S/C12H16O/c1-9(2)7-8-11-5-4-6-12(13)10(11)3/h4-5,7-8,12-13H,1,6H2,2-3H3/b8-7-/t12-/m0/s1
InChIKeyXPSHWJRLAGVGFJ-KRZKBDHCSA-N
XLogP2.76
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.26
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S)-2-methyl-3-[(1Z)-3-methylbuta-1,3-dienyl]cyclohexa-2,4-dien-1-ol?
The IUPAC name of (1S)-2-methyl-3-[(1Z)-3-methylbuta-1,3-dienyl]cyclohexa-2,4-dien-1-ol (CID 122666674) is (1S)-2-methyl-3-[(1Z)-3-methylbuta-1,3-dienyl]cyclohexa-2,4-dien-1-ol.
What is the SMILES notation for (1S)-2-methyl-3-[(1Z)-3-methylbuta-1,3-dienyl]cyclohexa-2,4-dien-1-ol?
The canonical SMILES for (1S)-2-methyl-3-[(1Z)-3-methylbuta-1,3-dienyl]cyclohexa-2,4-dien-1-ol is C=C(C)/C=C\C1=C(C)[C@@H](O)CC=C1.
What is the InChIKey of (1S)-2-methyl-3-[(1Z)-3-methylbuta-1,3-dienyl]cyclohexa-2,4-dien-1-ol?
The InChIKey is XPSHWJRLAGVGFJ-KRZKBDHCSA-N. The full InChI is InChI=1S/C12H16O/c1-9(2)7-8-11-5-4-6-12(13)10(11)3/h4-5,7-8,12-13H,1,6H2,2-3H3/b8-7-/t12-/m0/s1.
What are the key properties of (1S)-2-methyl-3-[(1Z)-3-methylbuta-1,3-dienyl]cyclohexa-2,4-dien-1-ol?
(1S)-2-methyl-3-[(1Z)-3-methylbuta-1,3-dienyl]cyclohexa-2,4-dien-1-ol has a molecular weight of 176.26 g/mol, XLogP of 2.76, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-methyl-3-[(1Z)-3-methylbuta-1,3-dienyl]cyclohexa-2,4-dien-1-ol is sourced from PubChem (CID 122666674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).