(2E,4E)-3,7-dimethyl-6-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)octa-2,4,6-trienoic acid

C25H34O2 — CID 10474101

IUPAC(2E,4E)-3,7-dimethyl-6-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)octa-2,4,6-trienoic acid
SMILESCC(C)=C(/C=C/C(C)=C/C(=O)O)c1cc2c(cc1C)C(C)(C)CCC2(C)C
InChIInChI=1S/C25H34O2/c1-16(2)19(10-9-17(3)13-23(26)27)20-15-22-21(14-18(20)4)24(5,6)11-12-25(22,7)8/h9-10,13-15H,11-12H2,1-8H3,(H,26,27)/b10-9+,17-13+
InChIKeyKFJQUPNADUACOF-QDNZWQKDSA-N
MW366.55 g/mol
LogP6.72
Rot. Bonds4

About (2E,4E)-3,7-dimethyl-6-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)octa-2,4,6-trienoic acid

(2E,4E)-3,7-dimethyl-6-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)octa-2,4,6-trienoic acid (PubChem CID 10474101) has the molecular formula C25H34O2 and a molecular weight of 366.55 g/mol. Its IUPAC name is (2E,4E)-3,7-dimethyl-6-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)octa-2,4,6-trienoic acid.

Molecular Properties

Compound Name(2E,4E)-3,7-dimethyl-6-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)octa-2,4,6-trienoic acid
PubChem CID10474101
Molecular FormulaC25H34O2
Molecular Weight366.55 g/mol
Exact Mass366.26
IUPAC Name(2E,4E)-3,7-dimethyl-6-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)octa-2,4,6-trienoic acid
SMILESCC(C)=C(/C=C/C(C)=C/C(=O)O)c1cc2c(cc1C)C(C)(C)CCC2(C)C
InChIInChI=1S/C25H34O2/c1-16(2)19(10-9-17(3)13-23(26)27)20-15-22-21(14-18(20)4)24(5,6)11-12-25(22,7)8/h9-10,13-15H,11-12H2,1-8H3,(H,26,27)/b10-9+,17-13+
InChIKeyKFJQUPNADUACOF-QDNZWQKDSA-N
XLogP6.72
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.55
LogP ≤ 56.72
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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Related Compounds

Alrt-1550
CID 5287705
Vtp-194204
CID 9863341
9cUAB30
CID 9904203
Agn194204
CID 9863342
(2E,4E,6Z,8E)-3-Methyl-7-(p-tolyl)-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraenoic acid
CID 9976842
3-Methyl-7-(5,5,8,8-tetramethyl-5,6,7,8-tetrahydro-naphthalen-2-YL)-octa-2,4,6-trienoic acid
CID 5289250
3-(2-Cinnamylphenyl)acrylic acid
CID 9813912
(E)-3-(2-(Naphthalen-2-ylmethyl)phenyl)acrylic acid
CID 9817405
(2e,4e,6z,8e)-3,7-Dimethyl-8-(5-Methyl-3,4-Dihydronaphthalen-1(2h)-Ylidene)octa-2,4,6-Trienoic Acid
CID 59444433
(2e,4e,6z,8e)-3,7-Dimethyl-8-(6-Methyl-3,4-Dihydronaphthalen-1(2h)-Ylidene)octa-2,4,6-Trienoic Acid
CID 59444434
(2e,4e,6z,8e)-3,7-Dimethyl-8-(8-Methyl-3,4-Dihydronaphthalen-1(2h)-Ylidene)octa-2,4,6-Trienoic Acid
CID 59444436
(2e,4e,6z,8e)-3,7-Dimethyl-8-(7-Methyl-3,4-Dihydronaphthalen-1(2h)-Ylidene)octa-2,4,6-Trienoic Acid
CID 90644073

Frequently Asked Questions

What is the IUPAC name of (2E,4E)-3,7-dimethyl-6-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)octa-2,4,6-trienoic acid?
The IUPAC name of (2E,4E)-3,7-dimethyl-6-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)octa-2,4,6-trienoic acid (CID 10474101) is (2E,4E)-3,7-dimethyl-6-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)octa-2,4,6-trienoic acid.
What is the SMILES notation for (2E,4E)-3,7-dimethyl-6-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)octa-2,4,6-trienoic acid?
The canonical SMILES for (2E,4E)-3,7-dimethyl-6-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)octa-2,4,6-trienoic acid is CC(C)=C(/C=C/C(C)=C/C(=O)O)c1cc2c(cc1C)C(C)(C)CCC2(C)C.
What is the InChIKey of (2E,4E)-3,7-dimethyl-6-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)octa-2,4,6-trienoic acid?
The InChIKey is KFJQUPNADUACOF-QDNZWQKDSA-N. The full InChI is InChI=1S/C25H34O2/c1-16(2)19(10-9-17(3)13-23(26)27)20-15-22-21(14-18(20)4)24(5,6)11-12-25(22,7)8/h9-10,13-15H,11-12H2,1-8H3,(H,26,27)/b10-9+,17-13+.
What are the key properties of (2E,4E)-3,7-dimethyl-6-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)octa-2,4,6-trienoic acid?
(2E,4E)-3,7-dimethyl-6-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)octa-2,4,6-trienoic acid has a molecular weight of 366.55 g/mol, XLogP of 6.72, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-3,7-dimethyl-6-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)octa-2,4,6-trienoic acid is sourced from PubChem (CID 10474101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).