3,7,11,11-tetramethyl-10-propan-2-ylidenetrideca-2,4,6,8-tetraenoic acid

C20H30O2 — CID 54362744

IUPAC3,7,11,11-tetramethyl-10-propan-2-ylidenetrideca-2,4,6,8-tetraenoic acid
SMILESCCC(C)(C)C(C=CC(C)=CC=CC(C)=CC(=O)O)=C(C)C
InChIInChI=1S/C20H30O2/c1-8-20(6,7)18(15(2)3)13-12-16(4)10-9-11-17(5)14-19(21)22/h9-14H,8H2,1-7H3,(H,21,22)
InChIKeyUNQGTQDRBZPYCM-UHFFFAOYSA-N
MW302.46 g/mol
LogP5.85
Rot. Bonds7

About 3,7,11,11-tetramethyl-10-propan-2-ylidenetrideca-2,4,6,8-tetraenoic acid

3,7,11,11-tetramethyl-10-propan-2-ylidenetrideca-2,4,6,8-tetraenoic acid (PubChem CID 54362744) has the molecular formula C20H30O2 and a molecular weight of 302.46 g/mol. Its IUPAC name is 3,7,11,11-tetramethyl-10-propan-2-ylidenetrideca-2,4,6,8-tetraenoic acid.

Molecular Properties

Compound Name3,7,11,11-tetramethyl-10-propan-2-ylidenetrideca-2,4,6,8-tetraenoic acid
PubChem CID54362744
Molecular FormulaC20H30O2
Molecular Weight302.46 g/mol
Exact Mass302.22
IUPAC Name3,7,11,11-tetramethyl-10-propan-2-ylidenetrideca-2,4,6,8-tetraenoic acid
SMILESCCC(C)(C)C(C=CC(C)=CC=CC(C)=CC(=O)O)=C(C)C
InChIInChI=1S/C20H30O2/c1-8-20(6,7)18(15(2)3)13-12-16(4)10-9-11-17(5)14-19(21)22/h9-14H,8H2,1-7H3,(H,21,22)
InChIKeyUNQGTQDRBZPYCM-UHFFFAOYSA-N
XLogP5.85
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.46
LogP ≤ 55.85
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'}

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Frequently Asked Questions

What is the IUPAC name of 3,7,11,11-tetramethyl-10-propan-2-ylidenetrideca-2,4,6,8-tetraenoic acid?
The IUPAC name of 3,7,11,11-tetramethyl-10-propan-2-ylidenetrideca-2,4,6,8-tetraenoic acid (CID 54362744) is 3,7,11,11-tetramethyl-10-propan-2-ylidenetrideca-2,4,6,8-tetraenoic acid.
What is the SMILES notation for 3,7,11,11-tetramethyl-10-propan-2-ylidenetrideca-2,4,6,8-tetraenoic acid?
The canonical SMILES for 3,7,11,11-tetramethyl-10-propan-2-ylidenetrideca-2,4,6,8-tetraenoic acid is CCC(C)(C)C(C=CC(C)=CC=CC(C)=CC(=O)O)=C(C)C.
What is the InChIKey of 3,7,11,11-tetramethyl-10-propan-2-ylidenetrideca-2,4,6,8-tetraenoic acid?
The InChIKey is UNQGTQDRBZPYCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O2/c1-8-20(6,7)18(15(2)3)13-12-16(4)10-9-11-17(5)14-19(21)22/h9-14H,8H2,1-7H3,(H,21,22).
What are the key properties of 3,7,11,11-tetramethyl-10-propan-2-ylidenetrideca-2,4,6,8-tetraenoic acid?
3,7,11,11-tetramethyl-10-propan-2-ylidenetrideca-2,4,6,8-tetraenoic acid has a molecular weight of 302.46 g/mol, XLogP of 5.85, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7,11,11-tetramethyl-10-propan-2-ylidenetrideca-2,4,6,8-tetraenoic acid is sourced from PubChem (CID 54362744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).