5-[2-[3-[(3E,5E)-7-ethyl-7-hydroxynona-3,5-dien-3-yl]phenyl]ethyl]-2,2-dimethyl-1,3-dihydroindene-1,3-diol

C30H40O3 — CID 129270308

IUPAC5-[2-[3-[(3E,5E)-7-ethyl-7-hydroxynona-3,5-dien-3-yl]phenyl]ethyl]-2,2-dimethyl-1,3-dihydroindene-1,3-diol
SMILESCC/C(=C\C=C\C(O)(CC)CC)c1cccc(CCc2ccc3c(c2)C(O)C(C)(C)C3O)c1
InChIInChI=1S/C30H40O3/c1-6-23(13-10-18-30(33,7-2)8-3)24-12-9-11-21(19-24)14-15-22-16-17-25-26(20-22)28(32)29(4,5)27(25)31/h9-13,16-20,27-28,31-33H,6-8,14-15H2,1-5H3/b18-10+,23-13+
InChIKeyFHOJXIFCPXZLKN-OFNXDONCSA-N
MW448.65 g/mol
LogP6.48
Rot. Bonds9

About 5-[2-[3-[(3E,5E)-7-ethyl-7-hydroxynona-3,5-dien-3-yl]phenyl]ethyl]-2,2-dimethyl-1,3-dihydroindene-1,3-diol

5-[2-[3-[(3E,5E)-7-ethyl-7-hydroxynona-3,5-dien-3-yl]phenyl]ethyl]-2,2-dimethyl-1,3-dihydroindene-1,3-diol (PubChem CID 129270308) has the molecular formula C30H40O3 and a molecular weight of 448.65 g/mol. Its IUPAC name is 5-[2-[3-[(3E,5E)-7-ethyl-7-hydroxynona-3,5-dien-3-yl]phenyl]ethyl]-2,2-dimethyl-1,3-dihydroindene-1,3-diol.

Molecular Properties

Compound Name5-[2-[3-[(3E,5E)-7-ethyl-7-hydroxynona-3,5-dien-3-yl]phenyl]ethyl]-2,2-dimethyl-1,3-dihydroindene-1,3-diol
PubChem CID129270308
Molecular FormulaC30H40O3
Molecular Weight448.65 g/mol
Exact Mass448.30
IUPAC Name5-[2-[3-[(3E,5E)-7-ethyl-7-hydroxynona-3,5-dien-3-yl]phenyl]ethyl]-2,2-dimethyl-1,3-dihydroindene-1,3-diol
SMILESCC/C(=C\C=C\C(O)(CC)CC)c1cccc(CCc2ccc3c(c2)C(O)C(C)(C)C3O)c1
InChIInChI=1S/C30H40O3/c1-6-23(13-10-18-30(33,7-2)8-3)24-12-9-11-21(19-24)14-15-22-16-17-25-26(20-22)28(32)29(4,5)27(25)31/h9-13,16-20,27-28,31-33H,6-8,14-15H2,1-5H3/b18-10+,23-13+
InChIKeyFHOJXIFCPXZLKN-OFNXDONCSA-N
XLogP6.48
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.65
LogP ≤ 56.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[3-[(3E,5E)-7-ethyl-7-hydroxynona-3,5-dien-3-yl]phenyl]ethyl]-2,2-dimethyl-1,3-dihydroindene-1,3-diol?
The IUPAC name of 5-[2-[3-[(3E,5E)-7-ethyl-7-hydroxynona-3,5-dien-3-yl]phenyl]ethyl]-2,2-dimethyl-1,3-dihydroindene-1,3-diol (CID 129270308) is 5-[2-[3-[(3E,5E)-7-ethyl-7-hydroxynona-3,5-dien-3-yl]phenyl]ethyl]-2,2-dimethyl-1,3-dihydroindene-1,3-diol.
What is the SMILES notation for 5-[2-[3-[(3E,5E)-7-ethyl-7-hydroxynona-3,5-dien-3-yl]phenyl]ethyl]-2,2-dimethyl-1,3-dihydroindene-1,3-diol?
The canonical SMILES for 5-[2-[3-[(3E,5E)-7-ethyl-7-hydroxynona-3,5-dien-3-yl]phenyl]ethyl]-2,2-dimethyl-1,3-dihydroindene-1,3-diol is CC/C(=C\C=C\C(O)(CC)CC)c1cccc(CCc2ccc3c(c2)C(O)C(C)(C)C3O)c1.
What is the InChIKey of 5-[2-[3-[(3E,5E)-7-ethyl-7-hydroxynona-3,5-dien-3-yl]phenyl]ethyl]-2,2-dimethyl-1,3-dihydroindene-1,3-diol?
The InChIKey is FHOJXIFCPXZLKN-OFNXDONCSA-N. The full InChI is InChI=1S/C30H40O3/c1-6-23(13-10-18-30(33,7-2)8-3)24-12-9-11-21(19-24)14-15-22-16-17-25-26(20-22)28(32)29(4,5)27(25)31/h9-13,16-20,27-28,31-33H,6-8,14-15H2,1-5H3/b18-10+,23-13+.
What are the key properties of 5-[2-[3-[(3E,5E)-7-ethyl-7-hydroxynona-3,5-dien-3-yl]phenyl]ethyl]-2,2-dimethyl-1,3-dihydroindene-1,3-diol?
5-[2-[3-[(3E,5E)-7-ethyl-7-hydroxynona-3,5-dien-3-yl]phenyl]ethyl]-2,2-dimethyl-1,3-dihydroindene-1,3-diol has a molecular weight of 448.65 g/mol, XLogP of 6.48, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[3-[(3E,5E)-7-ethyl-7-hydroxynona-3,5-dien-3-yl]phenyl]ethyl]-2,2-dimethyl-1,3-dihydroindene-1,3-diol is sourced from PubChem (CID 129270308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).