methanol;2-(3-methylbuta-1,3-dien-2-yl)cyclohexa-1,3-diene

C12H18O — CID 164543952

IUPACmethanol;2-(3-methylbuta-1,3-dien-2-yl)cyclohexa-1,3-diene
SMILESC=C(C)C(=C)C1=CCCC=C1.CO
InChIInChI=1S/C11H14.CH4O/c1-9(2)10(3)11-7-5-4-6-8-11;1-2/h5,7-8H,1,3-4,6H2,2H3;2H,1H3
InChIKeyHTRPSSXESIAZMW-UHFFFAOYSA-N
MW178.27 g/mol
LogP3.00
Rot. Bonds2

About methanol;2-(3-methylbuta-1,3-dien-2-yl)cyclohexa-1,3-diene

methanol;2-(3-methylbuta-1,3-dien-2-yl)cyclohexa-1,3-diene (PubChem CID 164543952) has the molecular formula C12H18O and a molecular weight of 178.27 g/mol. Its IUPAC name is methanol;2-(3-methylbuta-1,3-dien-2-yl)cyclohexa-1,3-diene.

Molecular Properties

Compound Namemethanol;2-(3-methylbuta-1,3-dien-2-yl)cyclohexa-1,3-diene
PubChem CID164543952
Molecular FormulaC12H18O
Molecular Weight178.27 g/mol
Exact Mass178.14
IUPAC Namemethanol;2-(3-methylbuta-1,3-dien-2-yl)cyclohexa-1,3-diene
SMILESC=C(C)C(=C)C1=CCCC=C1.CO
InChIInChI=1S/C11H14.CH4O/c1-9(2)10(3)11-7-5-4-6-8-11;1-2/h5,7-8H,1,3-4,6H2,2H3;2H,1H3
InChIKeyHTRPSSXESIAZMW-UHFFFAOYSA-N
XLogP3.00
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.27
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze methanol;2-(3-methylbuta-1,3-dien-2-yl)cyclohexa-1,3-diene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

di(cyclohexa-1,5-dien-1-yl)methanone;ethane
CID 144664025
1-cyclohexa-1,5-dien-1-yl-2,2-dimethylpropan-1-one
CID 19747828
2-(3,3,3-trifluoroprop-1-en-2-yl)cyclohexa-1,3-diene
CID 150188224
N'-methylcyclohexa-1,5-diene-1-carboximidamide
CID 144914796
(1R)-1-cyclohexa-1,5-dien-1-ylethanol
CID 101132775
[4-(cyclohexa-1,5-diene-1-carbonyl)phenyl] 2-methylprop-2-enoate
CID 69301341
2-[(Z)-pent-2-en-3-yl]cyclohexa-1,3-diene
CID 145327169
1-cyclohexa-1,5-dien-1-yl-N-methyl-1-phenylmethanimine
CID 142890408
(Z)-1-cyclohexa-1,5-dien-1-yl-N'-methylethene-1,2-diamine;propan-2-amine
CID 143111173
N-cyclohexa-1,5-dien-1-yl-2-methylprop-2-enamide;molecular hydrogen
CID 144596584
1-(1-cyclohexa-1,5-dien-1-ylethenyl)-4-propylbenzene;2-methylprop-1-ene
CID 145339177
N-but-1-en-2-yl-4-(1-cyclohexa-1,5-dien-1-ylethenyl)aniline
CID 143494911

Frequently Asked Questions

What is the IUPAC name of methanol;2-(3-methylbuta-1,3-dien-2-yl)cyclohexa-1,3-diene?
The IUPAC name of methanol;2-(3-methylbuta-1,3-dien-2-yl)cyclohexa-1,3-diene (CID 164543952) is methanol;2-(3-methylbuta-1,3-dien-2-yl)cyclohexa-1,3-diene.
What is the SMILES notation for methanol;2-(3-methylbuta-1,3-dien-2-yl)cyclohexa-1,3-diene?
The canonical SMILES for methanol;2-(3-methylbuta-1,3-dien-2-yl)cyclohexa-1,3-diene is C=C(C)C(=C)C1=CCCC=C1.CO.
What is the InChIKey of methanol;2-(3-methylbuta-1,3-dien-2-yl)cyclohexa-1,3-diene?
The InChIKey is HTRPSSXESIAZMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14.CH4O/c1-9(2)10(3)11-7-5-4-6-8-11;1-2/h5,7-8H,1,3-4,6H2,2H3;2H,1H3.
What are the key properties of methanol;2-(3-methylbuta-1,3-dien-2-yl)cyclohexa-1,3-diene?
methanol;2-(3-methylbuta-1,3-dien-2-yl)cyclohexa-1,3-diene has a molecular weight of 178.27 g/mol, XLogP of 3.00, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for methanol;2-(3-methylbuta-1,3-dien-2-yl)cyclohexa-1,3-diene is sourced from PubChem (CID 164543952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).