3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-1,6,10,14,34-pentaene-3,19,23,27,31-pentol

C45H82O5 — CID 73017728

IUPAC3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-1,6,10,14,34-pentaene-3,19,23,27,31-pentol
SMILESC=CC(C)(O)CCC=C(C)CCC=C(C)CCC=C(C)CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCC=C(C)C
InChIInChI=1S/C45H82O5/c1-12-41(7,46)28-16-26-39(5)24-13-22-38(4)23-14-25-40(6)27-17-30-43(9,48)32-19-34-45(11,50)36-20-35-44(10,49)33-18-31-42(8,47)29-15-21-37(2)3/h12,21-22,25-26,46-50H,1,13-20,23-24,27-36H2,2-11H3
InChIKeyGPDSPOXDCDDXJY-UHFFFAOYSA-N
MW703.15 g/mol
LogP11.53
Rot. Bonds29

About 3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-1,6,10,14,34-pentaene-3,19,23,27,31-pentol

3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-1,6,10,14,34-pentaene-3,19,23,27,31-pentol (PubChem CID 73017728) has the molecular formula C45H82O5 and a molecular weight of 703.15 g/mol. Its IUPAC name is 3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-1,6,10,14,34-pentaene-3,19,23,27,31-pentol.

Molecular Properties

Compound Name3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-1,6,10,14,34-pentaene-3,19,23,27,31-pentol
PubChem CID73017728
Molecular FormulaC45H82O5
Molecular Weight703.15 g/mol
Exact Mass702.62
IUPAC Name3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-1,6,10,14,34-pentaene-3,19,23,27,31-pentol
SMILESC=CC(C)(O)CCC=C(C)CCC=C(C)CCC=C(C)CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCC=C(C)C
InChIInChI=1S/C45H82O5/c1-12-41(7,46)28-16-26-39(5)24-13-22-38(4)23-14-25-40(6)27-17-30-43(9,48)32-19-34-45(11,50)36-20-35-44(10,49)33-18-31-42(8,47)29-15-21-37(2)3/h12,21-22,25-26,46-50H,1,13-20,23-24,27-36H2,2-11H3
InChIKeyGPDSPOXDCDDXJY-UHFFFAOYSA-N
XLogP11.53
TPSA101.15 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds29
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.15
LogP ≤ 511.53
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,34-pentaene-1,19,23,27,31-pentol
CID 3035757
3,7,11,15,19,23,27,31,35,39,43,47,51-tridecamethyldopentaconta-1,6,50-triene-3,10,11,15,19,23,27,31,35,39,43,47-dodecol
CID 85221340
2,6,10-trimethyldodeca-2,10-dien-6-ol
CID 174144692
3,7,11-trimethyldodeca-1,6,11-trien-3-ol
CID 54462600
(2E,6E)-2,6,10-trimethyldodeca-2,6,11-triene-1,10-diol
CID 57418031
acetic acid;nonan-2-one;3,7,11-trimethyldodeca-1,6,10-trien-3-ol
CID 159991235
3,7-dimethylocta-1,6-dien-3-ol;hexane
CID 135305503
carbonic acid;3,7-dimethylocta-1,6-dien-3-ol;hydrate
CID 174785668
(2E,6Z)-10-hydroxy-2,6,10-trimethyldodeca-2,6,11-trienoic acid
CID 11615793
(6E,10E,14S)-14-hydroxy-2,6,10,14-tetramethylhexadeca-2,6,10,15-tetraen-4-one
CID 163027409
(3S,6E)-3,7-dimethylnona-1,6-dien-3-ol
CID 38988672
2,6,10,14-tetramethylhexadeca-3,6,10,15-tetraene-2,14-diol
CID 163100315

Frequently Asked Questions

What is the IUPAC name of 3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-1,6,10,14,34-pentaene-3,19,23,27,31-pentol?
The IUPAC name of 3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-1,6,10,14,34-pentaene-3,19,23,27,31-pentol (CID 73017728) is 3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-1,6,10,14,34-pentaene-3,19,23,27,31-pentol.
What is the SMILES notation for 3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-1,6,10,14,34-pentaene-3,19,23,27,31-pentol?
The canonical SMILES for 3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-1,6,10,14,34-pentaene-3,19,23,27,31-pentol is C=CC(C)(O)CCC=C(C)CCC=C(C)CCC=C(C)CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCC=C(C)C.
What is the InChIKey of 3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-1,6,10,14,34-pentaene-3,19,23,27,31-pentol?
The InChIKey is GPDSPOXDCDDXJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H82O5/c1-12-41(7,46)28-16-26-39(5)24-13-22-38(4)23-14-25-40(6)27-17-30-43(9,48)32-19-34-45(11,50)36-20-35-44(10,49)33-18-31-42(8,47)29-15-21-37(2)3/h12,21-22,25-26,46-50H,1,13-20,23-24,27-36H2,2-11H3.
What are the key properties of 3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-1,6,10,14,34-pentaene-3,19,23,27,31-pentol?
3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-1,6,10,14,34-pentaene-3,19,23,27,31-pentol has a molecular weight of 703.15 g/mol, XLogP of 11.53, 29 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-1,6,10,14,34-pentaene-3,19,23,27,31-pentol is sourced from PubChem (CID 73017728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).