(2E,4E,6S,7S,8R,9S,10E)-7,9-dimethoxy-3,6,8-trimethyl-11-phenylundeca-2,4,10-trienoic acid

C22H30O4 — CID 11256882

IUPAC(2E,4E,6S,7S,8R,9S,10E)-7,9-dimethoxy-3,6,8-trimethyl-11-phenylundeca-2,4,10-trienoic acid
SMILESCO[C@H]([C@H](C)[C@H](/C=C/c1ccccc1)OC)[C@@H](C)/C=C/C(C)=C/C(=O)O
InChIInChI=1S/C22H30O4/c1-16(15-21(23)24)11-12-17(2)22(26-5)18(3)20(25-4)14-13-19-9-7-6-8-10-19/h6-15,17-18,20,22H,1-5H3,(H,23,24)/b12-11+,14-13+,16-15+/t17-,18+,20-,22-/m0/s1
InChIKeyRLSKIXVWTCMSPK-ZAFMVVCLSA-N
MW358.48 g/mol
LogP4.59
Rot. Bonds10

About (2E,4E,6S,7S,8R,9S,10E)-7,9-dimethoxy-3,6,8-trimethyl-11-phenylundeca-2,4,10-trienoic acid

(2E,4E,6S,7S,8R,9S,10E)-7,9-dimethoxy-3,6,8-trimethyl-11-phenylundeca-2,4,10-trienoic acid (PubChem CID 11256882) has the molecular formula C22H30O4 and a molecular weight of 358.48 g/mol. Its IUPAC name is (2E,4E,6S,7S,8R,9S,10E)-7,9-dimethoxy-3,6,8-trimethyl-11-phenylundeca-2,4,10-trienoic acid.

Molecular Properties

Compound Name(2E,4E,6S,7S,8R,9S,10E)-7,9-dimethoxy-3,6,8-trimethyl-11-phenylundeca-2,4,10-trienoic acid
PubChem CID11256882
Molecular FormulaC22H30O4
Molecular Weight358.48 g/mol
Exact Mass358.21
IUPAC Name(2E,4E,6S,7S,8R,9S,10E)-7,9-dimethoxy-3,6,8-trimethyl-11-phenylundeca-2,4,10-trienoic acid
SMILESCO[C@H]([C@H](C)[C@H](/C=C/c1ccccc1)OC)[C@@H](C)/C=C/C(C)=C/C(=O)O
InChIInChI=1S/C22H30O4/c1-16(15-21(23)24)11-12-17(2)22(26-5)18(3)20(25-4)14-13-19-9-7-6-8-10-19/h6-15,17-18,20,22H,1-5H3,(H,23,24)/b12-11+,14-13+,16-15+/t17-,18+,20-,22-/m0/s1
InChIKeyRLSKIXVWTCMSPK-ZAFMVVCLSA-N
XLogP4.59
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.48
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

2-[[(2Z,5Z)-6-[[(2E,4E,10E)-7,9-dimethoxy-3,6,8-trimethyl-11-phenylundeca-2,4,10-trienoyl]amino]hexa-2,5-dienoyl]amino]acetic acid
CID 88976139
methyl 2-[6-[[(6R,7R,8S,9R)-7,9-dimethoxy-3,6,8-trimethyl-11-phenylundeca-2,4,10-trienoyl]amino]hexa-2,5-dienoylamino]acetate
CID 163083579
methyl 2-[[(2Z,5Z)-6-[[(2E,4E,6S,7R,8S,9S,10E)-7,9-dimethoxy-3,6,8-trimethyl-11-phenylundeca-2,4,10-trienoyl]amino]hexa-2,5-dienoyl]amino]acetate
CID 163186056
(2Z,6E)-3,5-dimethoxy-4-methyl-7-phenylhepta-2,6-dienoic acid
CID 22000934
methyl 2-[[(2Z,5Z)-6-[[(2E,4E,6S,7S,8R,9S,10E)-7,9-dimethoxy-3,6,8-trimethyl-11-phenylundeca-2,4,10-trienoyl]-(2-trimethylsilylethoxycarbonyl)amino]hexa-2,5-dienoyl]amino]acetate
CID 24886408
[(1E,3S,4R,5R)-3,5-dimethoxy-4,6-dimethylhepta-1,6-dienyl]benzene
CID 101250829
(4E)-3-methyl-5-phenylpenta-2,4-dienoic acid
CID 774941
[(Z,3S,4R)-4-methoxy-3-methylpent-1-enyl]benzene
CID 102252703
(2E,4S,5R,6E)-3,5-dimethoxy-4-methyl-7-phenylhepta-2,6-dienamide
CID 70268630
methyl (E,2E,3R,4S)-4-methoxy-2-(methoxymethylidene)-3-methyl-6-phenylhex-5-enoate
CID 132607498
(E,3R,4S)-5,5-dimethoxy-4-methyl-1-phenylpent-1-en-3-ol
CID 102022397
(E)-2-methoxy-4-phenylbut-3-enoic acid
CID 11217749

Frequently Asked Questions

What is the IUPAC name of (2E,4E,6S,7S,8R,9S,10E)-7,9-dimethoxy-3,6,8-trimethyl-11-phenylundeca-2,4,10-trienoic acid?
The IUPAC name of (2E,4E,6S,7S,8R,9S,10E)-7,9-dimethoxy-3,6,8-trimethyl-11-phenylundeca-2,4,10-trienoic acid (CID 11256882) is (2E,4E,6S,7S,8R,9S,10E)-7,9-dimethoxy-3,6,8-trimethyl-11-phenylundeca-2,4,10-trienoic acid.
What is the SMILES notation for (2E,4E,6S,7S,8R,9S,10E)-7,9-dimethoxy-3,6,8-trimethyl-11-phenylundeca-2,4,10-trienoic acid?
The canonical SMILES for (2E,4E,6S,7S,8R,9S,10E)-7,9-dimethoxy-3,6,8-trimethyl-11-phenylundeca-2,4,10-trienoic acid is CO[C@H]([C@H](C)[C@H](/C=C/c1ccccc1)OC)[C@@H](C)/C=C/C(C)=C/C(=O)O.
What is the InChIKey of (2E,4E,6S,7S,8R,9S,10E)-7,9-dimethoxy-3,6,8-trimethyl-11-phenylundeca-2,4,10-trienoic acid?
The InChIKey is RLSKIXVWTCMSPK-ZAFMVVCLSA-N. The full InChI is InChI=1S/C22H30O4/c1-16(15-21(23)24)11-12-17(2)22(26-5)18(3)20(25-4)14-13-19-9-7-6-8-10-19/h6-15,17-18,20,22H,1-5H3,(H,23,24)/b12-11+,14-13+,16-15+/t17-,18+,20-,22-/m0/s1.
What are the key properties of (2E,4E,6S,7S,8R,9S,10E)-7,9-dimethoxy-3,6,8-trimethyl-11-phenylundeca-2,4,10-trienoic acid?
(2E,4E,6S,7S,8R,9S,10E)-7,9-dimethoxy-3,6,8-trimethyl-11-phenylundeca-2,4,10-trienoic acid has a molecular weight of 358.48 g/mol, XLogP of 4.59, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E,6S,7S,8R,9S,10E)-7,9-dimethoxy-3,6,8-trimethyl-11-phenylundeca-2,4,10-trienoic acid is sourced from PubChem (CID 11256882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).