2-methylhexa-1,3-diene;prop-2-enoic acid

C10H16O2 — CID 161153984

IUPAC2-methylhexa-1,3-diene;prop-2-enoic acid
SMILESC=C(C)C=CCC.C=CC(=O)O
InChIInChI=1S/C7H12.C3H4O2/c1-4-5-6-7(2)3;1-2-3(4)5/h5-6H,2,4H2,1,3H3;2H,1H2,(H,4,5)
InChIKeyUPBBZVZLVUUUIM-UHFFFAOYSA-N
MW168.24 g/mol
LogP2.79
Rot. Bonds3

About 2-methylhexa-1,3-diene;prop-2-enoic acid

2-methylhexa-1,3-diene;prop-2-enoic acid (PubChem CID 161153984) has the molecular formula C10H16O2 and a molecular weight of 168.24 g/mol. Its IUPAC name is 2-methylhexa-1,3-diene;prop-2-enoic acid.

Molecular Properties

Compound Name2-methylhexa-1,3-diene;prop-2-enoic acid
PubChem CID161153984
Molecular FormulaC10H16O2
Molecular Weight168.24 g/mol
Exact Mass168.12
IUPAC Name2-methylhexa-1,3-diene;prop-2-enoic acid
SMILESC=C(C)C=CCC.C=CC(=O)O
InChIInChI=1S/C7H12.C3H4O2/c1-4-5-6-7(2)3;1-2-3(4)5/h5-6H,2,4H2,1,3H3;2H,1H2,(H,4,5)
InChIKeyUPBBZVZLVUUUIM-UHFFFAOYSA-N
XLogP2.79
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 2-methylhexa-1,3-diene;prop-2-enoic acid 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

ethane;(3Z)-2-methylhexa-1,3-diene
CID 142130371
acetic acid;(3Z)-2-methylhepta-1,3-diene;propane
CID 145349004
(E)-pent-2-enoic acid
CID 638122
pent-2-enoic acid;hydrochloride
CID 156883966
ethanol;prop-2-enoic acid
CID 159350313
(Z)-2-[(Z)-but-1-enyl]-3-ethenylbut-2-enedioic acid
CID 142315455
(3E)-2-methylhepta-1,3-diene
CID 12928201
(Z)-but-2-enedioic acid;2-methylbuta-1,3-diene;2-methylprop-1-ene
CID 135378820
2-methylhepta-1,3-diene
CID 54310621
(Z)-2-[(Z)-but-1-enyl]-3-ethenylbut-2-enedioic acid;ethane
CID 142315454
acetic acid;(Z)-hex-3-ene
CID 87142970
acetic acid;2-methylbuta-1,3-diene
CID 162329319

Frequently Asked Questions

What is the IUPAC name of 2-methylhexa-1,3-diene;prop-2-enoic acid?
The IUPAC name of 2-methylhexa-1,3-diene;prop-2-enoic acid (CID 161153984) is 2-methylhexa-1,3-diene;prop-2-enoic acid.
What is the SMILES notation for 2-methylhexa-1,3-diene;prop-2-enoic acid?
The canonical SMILES for 2-methylhexa-1,3-diene;prop-2-enoic acid is C=C(C)C=CCC.C=CC(=O)O.
What is the InChIKey of 2-methylhexa-1,3-diene;prop-2-enoic acid?
The InChIKey is UPBBZVZLVUUUIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12.C3H4O2/c1-4-5-6-7(2)3;1-2-3(4)5/h5-6H,2,4H2,1,3H3;2H,1H2,(H,4,5).
What are the key properties of 2-methylhexa-1,3-diene;prop-2-enoic acid?
2-methylhexa-1,3-diene;prop-2-enoic acid has a molecular weight of 168.24 g/mol, XLogP of 2.79, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylhexa-1,3-diene;prop-2-enoic acid is sourced from PubChem (CID 161153984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).