(5E)-2-[(2E)-3,7-dimethylocta-2,6-dienyl]-6,10-dimethyl-3-phenylundeca-2,5,9-triene-1,1-diol

C29H42O2 — CID 70009993

IUPAC(5E)-2-[(2E)-3,7-dimethylocta-2,6-dienyl]-6,10-dimethyl-3-phenylundeca-2,5,9-triene-1,1-diol
SMILESCC(C)=CCC/C(C)=C/CC(=C(C/C=C(\C)CCC=C(C)C)C(O)O)c1ccccc1
InChIInChI=1S/C29H42O2/c1-22(2)12-10-14-24(5)18-20-27(26-16-8-7-9-17-26)28(29(30)31)21-19-25(6)15-11-13-23(3)4/h7-9,12-13,16-19,29-31H,10-11,14-15,20-21H2,1-6H3/b24-18+,25-19+,28-27?
InChIKeyKVCIUFOIGYEOSK-YVKCOACYSA-N
MW422.65 g/mol
LogP7.92
Rot. Bonds12

About (5E)-2-[(2E)-3,7-dimethylocta-2,6-dienyl]-6,10-dimethyl-3-phenylundeca-2,5,9-triene-1,1-diol

(5E)-2-[(2E)-3,7-dimethylocta-2,6-dienyl]-6,10-dimethyl-3-phenylundeca-2,5,9-triene-1,1-diol (PubChem CID 70009993) has the molecular formula C29H42O2 and a molecular weight of 422.65 g/mol. Its IUPAC name is (5E)-2-[(2E)-3,7-dimethylocta-2,6-dienyl]-6,10-dimethyl-3-phenylundeca-2,5,9-triene-1,1-diol.

Molecular Properties

Compound Name(5E)-2-[(2E)-3,7-dimethylocta-2,6-dienyl]-6,10-dimethyl-3-phenylundeca-2,5,9-triene-1,1-diol
PubChem CID70009993
Molecular FormulaC29H42O2
Molecular Weight422.65 g/mol
Exact Mass422.32
IUPAC Name(5E)-2-[(2E)-3,7-dimethylocta-2,6-dienyl]-6,10-dimethyl-3-phenylundeca-2,5,9-triene-1,1-diol
SMILESCC(C)=CCC/C(C)=C/CC(=C(C/C=C(\C)CCC=C(C)C)C(O)O)c1ccccc1
InChIInChI=1S/C29H42O2/c1-22(2)12-10-14-24(5)18-20-27(26-16-8-7-9-17-26)28(29(30)31)21-19-25(6)15-11-13-23(3)4/h7-9,12-13,16-19,29-31H,10-11,14-15,20-21H2,1-6H3/b24-18+,25-19+,28-27?
InChIKeyKVCIUFOIGYEOSK-YVKCOACYSA-N
XLogP7.92
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.65
LogP ≤ 57.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(3Z)-4,8-dimethyl-1-phenylnona-3,7-dien-1-ol
CID 14027932
2-[(2E)-3,7-dimethylocta-2,6-dienyl]-1-phenylbutane-1,3-dione
CID 10063286
S-phenyl (3E)-4,8-dimethylnona-3,7-dienethioate
CID 10540304
[(2E)-3,7-dimethyl-1-phenoxyocta-2,6-dienoxy]benzene
CID 70357331
3,7-dimethylocta-2,6-dienyl 2-oxo-2-phenylacetate
CID 140658272
[(2Z,5E)-6,10-dimethylundeca-2,5,9-trien-3-yl]sulfonylbenzene
CID 58409827
3-[(2E)-3,7-dimethylocta-2,6-dienoxy]prop-1-en-2-ylbenzene
CID 102207934
ethane;[(6E,10E)-7,11,15-trimethylhexadeca-3,6,10,14-tetraen-2-yl]benzene
CID 158695222
[(2E)-3,7-dimethylocta-2,6-dienyl]-diphenyl-sulfanylidene-λ5-phosphane
CID 101370952
2-(4,8,12-trimethyltrideca-3,7,11-trienylsulfanyl)benzoic acid
CID 72986215
(5E)-6,10-dimethyl-1-phenylundeca-5,9-dien-4-ol
CID 71663930
2-(3,7,11-trimethyldodeca-2,6,10-trienyl)benzene-1,3-diol
CID 54371000

Frequently Asked Questions

What is the IUPAC name of (5E)-2-[(2E)-3,7-dimethylocta-2,6-dienyl]-6,10-dimethyl-3-phenylundeca-2,5,9-triene-1,1-diol?
The IUPAC name of (5E)-2-[(2E)-3,7-dimethylocta-2,6-dienyl]-6,10-dimethyl-3-phenylundeca-2,5,9-triene-1,1-diol (CID 70009993) is (5E)-2-[(2E)-3,7-dimethylocta-2,6-dienyl]-6,10-dimethyl-3-phenylundeca-2,5,9-triene-1,1-diol.
What is the SMILES notation for (5E)-2-[(2E)-3,7-dimethylocta-2,6-dienyl]-6,10-dimethyl-3-phenylundeca-2,5,9-triene-1,1-diol?
The canonical SMILES for (5E)-2-[(2E)-3,7-dimethylocta-2,6-dienyl]-6,10-dimethyl-3-phenylundeca-2,5,9-triene-1,1-diol is CC(C)=CCC/C(C)=C/CC(=C(C/C=C(\C)CCC=C(C)C)C(O)O)c1ccccc1.
What is the InChIKey of (5E)-2-[(2E)-3,7-dimethylocta-2,6-dienyl]-6,10-dimethyl-3-phenylundeca-2,5,9-triene-1,1-diol?
The InChIKey is KVCIUFOIGYEOSK-YVKCOACYSA-N. The full InChI is InChI=1S/C29H42O2/c1-22(2)12-10-14-24(5)18-20-27(26-16-8-7-9-17-26)28(29(30)31)21-19-25(6)15-11-13-23(3)4/h7-9,12-13,16-19,29-31H,10-11,14-15,20-21H2,1-6H3/b24-18+,25-19+,28-27?.
What are the key properties of (5E)-2-[(2E)-3,7-dimethylocta-2,6-dienyl]-6,10-dimethyl-3-phenylundeca-2,5,9-triene-1,1-diol?
(5E)-2-[(2E)-3,7-dimethylocta-2,6-dienyl]-6,10-dimethyl-3-phenylundeca-2,5,9-triene-1,1-diol has a molecular weight of 422.65 g/mol, XLogP of 7.92, 12 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-2-[(2E)-3,7-dimethylocta-2,6-dienyl]-6,10-dimethyl-3-phenylundeca-2,5,9-triene-1,1-diol is sourced from PubChem (CID 70009993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).