(7E,9E)-7-methyl-10-[(7S)-7-methyl-5,6-dihydro-4H-1-benzofuran-7-yl]-3-methylidenedeca-7,9-dienoic acid

C21H28O3 — CID 11970051

IUPAC(7E,9E)-7-methyl-10-[(7S)-7-methyl-5,6-dihydro-4H-1-benzofuran-7-yl]-3-methylidenedeca-7,9-dienoic acid
SMILESC=C(CCC/C(C)=C/C=C/[C@]1(C)CCCc2ccoc21)CC(=O)O
InChIInChI=1S/C21H28O3/c1-16(7-4-8-17(2)15-19(22)23)9-5-12-21(3)13-6-10-18-11-14-24-20(18)21/h5,9,11-12,14H,2,4,6-8,10,13,15H2,1,3H3,(H,22,23)/b12-5+,16-9+/t21-/m1/s1
InChIKeyLNOWBOSAKPCEMX-CLSYNVFISA-N
MW328.45 g/mol
LogP5.58
Rot. Bonds8

About (7E,9E)-7-methyl-10-[(7S)-7-methyl-5,6-dihydro-4H-1-benzofuran-7-yl]-3-methylidenedeca-7,9-dienoic acid

(7E,9E)-7-methyl-10-[(7S)-7-methyl-5,6-dihydro-4H-1-benzofuran-7-yl]-3-methylidenedeca-7,9-dienoic acid (PubChem CID 11970051) has the molecular formula C21H28O3 and a molecular weight of 328.45 g/mol. Its IUPAC name is (7E,9E)-7-methyl-10-[(7S)-7-methyl-5,6-dihydro-4H-1-benzofuran-7-yl]-3-methylidenedeca-7,9-dienoic acid.

Molecular Properties

Compound Name(7E,9E)-7-methyl-10-[(7S)-7-methyl-5,6-dihydro-4H-1-benzofuran-7-yl]-3-methylidenedeca-7,9-dienoic acid
PubChem CID11970051
Molecular FormulaC21H28O3
Molecular Weight328.45 g/mol
Exact Mass328.20
IUPAC Name(7E,9E)-7-methyl-10-[(7S)-7-methyl-5,6-dihydro-4H-1-benzofuran-7-yl]-3-methylidenedeca-7,9-dienoic acid
SMILESC=C(CCC/C(C)=C/C=C/[C@]1(C)CCCc2ccoc21)CC(=O)O
InChIInChI=1S/C21H28O3/c1-16(7-4-8-17(2)15-19(22)23)9-5-12-21(3)13-6-10-18-11-14-24-20(18)21/h5,9,11-12,14H,2,4,6-8,10,13,15H2,1,3H3,(H,22,23)/b12-5+,16-9+/t21-/m1/s1
InChIKeyLNOWBOSAKPCEMX-CLSYNVFISA-N
XLogP5.58
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.45
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (7E,9E)-7-methyl-10-[(7S)-7-methyl-5,6-dihydro-4H-1-benzofuran-7-yl]-3-methylidenedeca-7,9-dienoic acid?
The IUPAC name of (7E,9E)-7-methyl-10-[(7S)-7-methyl-5,6-dihydro-4H-1-benzofuran-7-yl]-3-methylidenedeca-7,9-dienoic acid (CID 11970051) is (7E,9E)-7-methyl-10-[(7S)-7-methyl-5,6-dihydro-4H-1-benzofuran-7-yl]-3-methylidenedeca-7,9-dienoic acid.
What is the SMILES notation for (7E,9E)-7-methyl-10-[(7S)-7-methyl-5,6-dihydro-4H-1-benzofuran-7-yl]-3-methylidenedeca-7,9-dienoic acid?
The canonical SMILES for (7E,9E)-7-methyl-10-[(7S)-7-methyl-5,6-dihydro-4H-1-benzofuran-7-yl]-3-methylidenedeca-7,9-dienoic acid is C=C(CCC/C(C)=C/C=C/[C@]1(C)CCCc2ccoc21)CC(=O)O.
What is the InChIKey of (7E,9E)-7-methyl-10-[(7S)-7-methyl-5,6-dihydro-4H-1-benzofuran-7-yl]-3-methylidenedeca-7,9-dienoic acid?
The InChIKey is LNOWBOSAKPCEMX-CLSYNVFISA-N. The full InChI is InChI=1S/C21H28O3/c1-16(7-4-8-17(2)15-19(22)23)9-5-12-21(3)13-6-10-18-11-14-24-20(18)21/h5,9,11-12,14H,2,4,6-8,10,13,15H2,1,3H3,(H,22,23)/b12-5+,16-9+/t21-/m1/s1.
What are the key properties of (7E,9E)-7-methyl-10-[(7S)-7-methyl-5,6-dihydro-4H-1-benzofuran-7-yl]-3-methylidenedeca-7,9-dienoic acid?
(7E,9E)-7-methyl-10-[(7S)-7-methyl-5,6-dihydro-4H-1-benzofuran-7-yl]-3-methylidenedeca-7,9-dienoic acid has a molecular weight of 328.45 g/mol, XLogP of 5.58, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (7E,9E)-7-methyl-10-[(7S)-7-methyl-5,6-dihydro-4H-1-benzofuran-7-yl]-3-methylidenedeca-7,9-dienoic acid is sourced from PubChem (CID 11970051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).