(2Z)-3,4,4-trimethylhepta-2,6-dienoic acid

C10H16O2 — CID 90303605

IUPAC(2Z)-3,4,4-trimethylhepta-2,6-dienoic acid
SMILESC=CCC(C)(C)/C(C)=C\C(=O)O
InChIInChI=1S/C10H16O2/c1-5-6-10(3,4)8(2)7-9(11)12/h5,7H,1,6H2,2-4H3,(H,11,12)/b8-7-
InChIKeyUMMNAVRQXONHGK-FPLPWBNLSA-N
MW168.24 g/mol
LogP2.62
Rot. Bonds4

About (2Z)-3,4,4-trimethylhepta-2,6-dienoic acid

(2Z)-3,4,4-trimethylhepta-2,6-dienoic acid (PubChem CID 90303605) has the molecular formula C10H16O2 and a molecular weight of 168.24 g/mol. Its IUPAC name is (2Z)-3,4,4-trimethylhepta-2,6-dienoic acid.

Molecular Properties

Compound Name(2Z)-3,4,4-trimethylhepta-2,6-dienoic acid
PubChem CID90303605
Molecular FormulaC10H16O2
Molecular Weight168.24 g/mol
Exact Mass168.12
IUPAC Name(2Z)-3,4,4-trimethylhepta-2,6-dienoic acid
SMILESC=CCC(C)(C)/C(C)=C\C(=O)O
InChIInChI=1S/C10H16O2/c1-5-6-10(3,4)8(2)7-9(11)12/h5,7H,1,6H2,2-4H3,(H,11,12)/b8-7-
InChIKeyUMMNAVRQXONHGK-FPLPWBNLSA-N
XLogP2.62
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3,4,4-trimethylpentadec-2-enoic acid
CID 54316493
3,4,4-trimethyl-5-oxohex-2-enoic acid
CID 26963
(2R)-2-acetyl-2-hydroxypent-4-enoic acid
CID 172853927
N-(2-methylpent-4-en-2-yl)acetamide
CID 54506762
ethenyl 2,2-dimethylpent-4-enoate
CID 22590352
2-methyl-2-(tribromomethyl)pent-4-enoic acid
CID 118234821
2,2-dimethylpent-4-enamide;methoxyethene
CID 174849158
(Z)-3-[bis(prop-2-enyl)amino]but-2-enoic acid
CID 21432845
2-methyl-2-prop-2-enylsulfanylpent-4-enethioic S-acid
CID 88789012
2,2-dimethyl-N-(1-phenylethyl)pent-4-enamide
CID 71378994
but-3-ene-1,1,1-tricarboxylic acid
CID 59237686
methyl 2-ethyl-2-methylpent-4-enoate
CID 14714437

Frequently Asked Questions

What is the IUPAC name of (2Z)-3,4,4-trimethylhepta-2,6-dienoic acid?
The IUPAC name of (2Z)-3,4,4-trimethylhepta-2,6-dienoic acid (CID 90303605) is (2Z)-3,4,4-trimethylhepta-2,6-dienoic acid.
What is the SMILES notation for (2Z)-3,4,4-trimethylhepta-2,6-dienoic acid?
The canonical SMILES for (2Z)-3,4,4-trimethylhepta-2,6-dienoic acid is C=CCC(C)(C)/C(C)=C\C(=O)O.
What is the InChIKey of (2Z)-3,4,4-trimethylhepta-2,6-dienoic acid?
The InChIKey is UMMNAVRQXONHGK-FPLPWBNLSA-N. The full InChI is InChI=1S/C10H16O2/c1-5-6-10(3,4)8(2)7-9(11)12/h5,7H,1,6H2,2-4H3,(H,11,12)/b8-7-.
What are the key properties of (2Z)-3,4,4-trimethylhepta-2,6-dienoic acid?
(2Z)-3,4,4-trimethylhepta-2,6-dienoic acid has a molecular weight of 168.24 g/mol, XLogP of 2.62, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-3,4,4-trimethylhepta-2,6-dienoic acid is sourced from PubChem (CID 90303605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).