4,8,12-trimethyl-2-methylidenetetradeca-4,8,12-trienoic acid

C18H28O2 — CID 73412483

IUPAC4,8,12-trimethyl-2-methylidenetetradeca-4,8,12-trienoic acid
SMILESC=C(CC(C)=CCCC(C)=CCCC(C)=CC)C(=O)O
InChIInChI=1S/C18H28O2/c1-6-14(2)9-7-10-15(3)11-8-12-16(4)13-17(5)18(19)20/h6,10,12H,5,7-9,11,13H2,1-4H3,(H,19,20)
InChIKeyRWDKDTYDAXWKPR-UHFFFAOYSA-N
MW276.42 g/mol
LogP5.44
Rot. Bonds9

About 4,8,12-trimethyl-2-methylidenetetradeca-4,8,12-trienoic acid

4,8,12-trimethyl-2-methylidenetetradeca-4,8,12-trienoic acid (PubChem CID 73412483) has the molecular formula C18H28O2 and a molecular weight of 276.42 g/mol. Its IUPAC name is 4,8,12-trimethyl-2-methylidenetetradeca-4,8,12-trienoic acid.

Molecular Properties

Compound Name4,8,12-trimethyl-2-methylidenetetradeca-4,8,12-trienoic acid
PubChem CID73412483
Molecular FormulaC18H28O2
Molecular Weight276.42 g/mol
Exact Mass276.21
IUPAC Name4,8,12-trimethyl-2-methylidenetetradeca-4,8,12-trienoic acid
SMILESC=C(CC(C)=CCCC(C)=CCCC(C)=CC)C(=O)O
InChIInChI=1S/C18H28O2/c1-6-14(2)9-7-10-15(3)11-8-12-16(4)13-17(5)18(19)20/h6,10,12H,5,7-9,11,13H2,1-4H3,(H,19,20)
InChIKeyRWDKDTYDAXWKPR-UHFFFAOYSA-N
XLogP5.44
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500276.42
LogP ≤ 55.44
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

3,7,11-trimethyltrideca-2,6,10-triene
CID 54049885
9-hydroxy-3,7-dimethylnona-3,7-dienoic acid
CID 54505470
ethane;(6E,10Z)-2,6,10-trimethyldodeca-2,6,10-triene
CID 143275958
3,7,11-trimethyl-10-oxododeca-2,6,11-trienoic acid
CID 54551052
4-[[(1R)-1-carboxy-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylethyl]amino]-2-methylidenepent-4-enoic acid
CID 89072546
4-[[(1R)-1-carboxy-2-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)ethyl]amino]-2-methylidene-4-oxobutanoic acid
CID 91250945
(6E,10Z)-12-hydroxy-2,6,10-trimethyldodeca-1,6,10-trien-3-one
CID 86742985
ethane;(2E,6E,10E)-3,6,10-trimethyltrideca-2,6,10-triene
CID 145317511
(4E,8E,12E,16E)-5,9,13,17,21-pentamethyldocosa-4,8,12,16,20-pentaenoic acid
CID 102141695
N,N'-bis[(2E)-3,7-dimethylocta-2,6-dienyl]oxamide
CID 59266741
[(2E,6E)-2,6-dimethylocta-2,6-dienyl] acetate
CID 88547676
(6E)-2,6-dimethylocta-2,6-diene
CID 5365898

Frequently Asked Questions

What is the IUPAC name of 4,8,12-trimethyl-2-methylidenetetradeca-4,8,12-trienoic acid?
The IUPAC name of 4,8,12-trimethyl-2-methylidenetetradeca-4,8,12-trienoic acid (CID 73412483) is 4,8,12-trimethyl-2-methylidenetetradeca-4,8,12-trienoic acid.
What is the SMILES notation for 4,8,12-trimethyl-2-methylidenetetradeca-4,8,12-trienoic acid?
The canonical SMILES for 4,8,12-trimethyl-2-methylidenetetradeca-4,8,12-trienoic acid is C=C(CC(C)=CCCC(C)=CCCC(C)=CC)C(=O)O.
What is the InChIKey of 4,8,12-trimethyl-2-methylidenetetradeca-4,8,12-trienoic acid?
The InChIKey is RWDKDTYDAXWKPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O2/c1-6-14(2)9-7-10-15(3)11-8-12-16(4)13-17(5)18(19)20/h6,10,12H,5,7-9,11,13H2,1-4H3,(H,19,20).
What are the key properties of 4,8,12-trimethyl-2-methylidenetetradeca-4,8,12-trienoic acid?
4,8,12-trimethyl-2-methylidenetetradeca-4,8,12-trienoic acid has a molecular weight of 276.42 g/mol, XLogP of 5.44, 9 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,8,12-trimethyl-2-methylidenetetradeca-4,8,12-trienoic acid is sourced from PubChem (CID 73412483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).