(2Z)-6-methylidene-2-(4-methylpent-3-enyl)octa-2,7-dienoic acid

C15H22O2 — CID 154812445

IUPAC(2Z)-6-methylidene-2-(4-methylpent-3-enyl)octa-2,7-dienoic acid
SMILESC=CC(=C)CC/C=C(/CCC=C(C)C)C(=O)O
InChIInChI=1S/C15H22O2/c1-5-13(4)9-7-11-14(15(16)17)10-6-8-12(2)3/h5,8,11H,1,4,6-7,9-10H2,2-3H3,(H,16,17)/b14-11-
InChIKeyHBQSMPQLVZXNJG-KAMYIIQDSA-N
MW234.34 g/mol
LogP4.27
Rot. Bonds8

About (2Z)-6-methylidene-2-(4-methylpent-3-enyl)octa-2,7-dienoic acid

(2Z)-6-methylidene-2-(4-methylpent-3-enyl)octa-2,7-dienoic acid (PubChem CID 154812445) has the molecular formula C15H22O2 and a molecular weight of 234.34 g/mol. Its IUPAC name is (2Z)-6-methylidene-2-(4-methylpent-3-enyl)octa-2,7-dienoic acid.

Molecular Properties

Compound Name(2Z)-6-methylidene-2-(4-methylpent-3-enyl)octa-2,7-dienoic acid
PubChem CID154812445
Molecular FormulaC15H22O2
Molecular Weight234.34 g/mol
Exact Mass234.16
IUPAC Name(2Z)-6-methylidene-2-(4-methylpent-3-enyl)octa-2,7-dienoic acid
SMILESC=CC(=C)CC/C=C(/CCC=C(C)C)C(=O)O
InChIInChI=1S/C15H22O2/c1-5-13(4)9-7-11-14(15(16)17)10-6-8-12(2)3/h5,8,11H,1,4,6-7,9-10H2,2-3H3,(H,16,17)/b14-11-
InChIKeyHBQSMPQLVZXNJG-KAMYIIQDSA-N
XLogP4.27
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 54.27
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

7-methyl-3-methylideneocta-1,6-diene
CID 173118544
7,11-dimethyl-3-methylidenedodeca-1,6,10-triene
CID 158652324
(2E,6E)-6-methyl-2-(4-methylpent-3-enyl)-10-oxoundeca-2,6-dienoic acid
CID 16655283
[(2E)-6-methylidene-2-(4-methylpent-3-enyl)octa-2,7-dienyl] acetate
CID 25184885
2-methyl-6-methylideneocta-2,7-dienal
CID 57156590
(6E)-7,11-dimethyl-3-methylidenedodeca-1,6,10-triene;phosphono dihydrogen phosphate
CID 90389130
(2E)-2-ethyl-7-methylocta-2,6-dienoic acid
CID 88643510
methyl (2E)-2-methyl-6-methylideneocta-2,7-dienoate
CID 121220543
(6E)-7,11-dimethyl-3-methylidenedodeca-1,6,10-triene;methane;(3E,6E)-3,7,11-trimethyldodeca-1,3,6,10-tetraene
CID 158402923
[(2Z)-2-methyl-6-methylideneocta-2,7-dienyl] acetate
CID 156682914
7-ethyl-3-methylidenenona-1,6-diene
CID 167443276
3-deuterio-2-methyl-6-methylideneocta-1,7-diene;2,3-dimethyl-6-methylideneocta-1,7-diene;7-methyl-3-methylideneocta-1,6-diene
CID 159612326

Frequently Asked Questions

What is the IUPAC name of (2Z)-6-methylidene-2-(4-methylpent-3-enyl)octa-2,7-dienoic acid?
The IUPAC name of (2Z)-6-methylidene-2-(4-methylpent-3-enyl)octa-2,7-dienoic acid (CID 154812445) is (2Z)-6-methylidene-2-(4-methylpent-3-enyl)octa-2,7-dienoic acid.
What is the SMILES notation for (2Z)-6-methylidene-2-(4-methylpent-3-enyl)octa-2,7-dienoic acid?
The canonical SMILES for (2Z)-6-methylidene-2-(4-methylpent-3-enyl)octa-2,7-dienoic acid is C=CC(=C)CC/C=C(/CCC=C(C)C)C(=O)O.
What is the InChIKey of (2Z)-6-methylidene-2-(4-methylpent-3-enyl)octa-2,7-dienoic acid?
The InChIKey is HBQSMPQLVZXNJG-KAMYIIQDSA-N. The full InChI is InChI=1S/C15H22O2/c1-5-13(4)9-7-11-14(15(16)17)10-6-8-12(2)3/h5,8,11H,1,4,6-7,9-10H2,2-3H3,(H,16,17)/b14-11-.
What are the key properties of (2Z)-6-methylidene-2-(4-methylpent-3-enyl)octa-2,7-dienoic acid?
(2Z)-6-methylidene-2-(4-methylpent-3-enyl)octa-2,7-dienoic acid has a molecular weight of 234.34 g/mol, XLogP of 4.27, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-6-methylidene-2-(4-methylpent-3-enyl)octa-2,7-dienoic acid is sourced from PubChem (CID 154812445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).