(E)-1-(2,5-dihydroxy-3,4,6-trimethylphenyl)-3,7,11,15-tetramethylhexadec-2-en-1-one

C29H48O3 — CID 137412886

IUPAC(E)-1-(2,5-dihydroxy-3,4,6-trimethylphenyl)-3,7,11,15-tetramethylhexadec-2-en-1-one
SMILESC/C(=C\C(=O)c1c(C)c(O)c(C)c(C)c1O)CCCC(C)CCCC(C)CCCC(C)C
InChIInChI=1S/C29H48O3/c1-19(2)12-9-13-20(3)14-10-15-21(4)16-11-17-22(5)18-26(30)27-25(8)28(31)23(6)24(7)29(27)32/h18-21,31-32H,9-17H2,1-8H3/b22-18+
InChIKeySVBGUPWBYHVBHD-RELWKKBWSA-N
MW444.70 g/mol
LogP8.59
Rot. Bonds14

About (E)-1-(2,5-dihydroxy-3,4,6-trimethylphenyl)-3,7,11,15-tetramethylhexadec-2-en-1-one

(E)-1-(2,5-dihydroxy-3,4,6-trimethylphenyl)-3,7,11,15-tetramethylhexadec-2-en-1-one (PubChem CID 137412886) has the molecular formula C29H48O3 and a molecular weight of 444.70 g/mol. Its IUPAC name is (E)-1-(2,5-dihydroxy-3,4,6-trimethylphenyl)-3,7,11,15-tetramethylhexadec-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(2,5-dihydroxy-3,4,6-trimethylphenyl)-3,7,11,15-tetramethylhexadec-2-en-1-one
PubChem CID137412886
Molecular FormulaC29H48O3
Molecular Weight444.70 g/mol
Exact Mass444.36
IUPAC Name(E)-1-(2,5-dihydroxy-3,4,6-trimethylphenyl)-3,7,11,15-tetramethylhexadec-2-en-1-one
SMILESC/C(=C\C(=O)c1c(C)c(O)c(C)c(C)c1O)CCCC(C)CCCC(C)CCCC(C)C
InChIInChI=1S/C29H48O3/c1-19(2)12-9-13-20(3)14-10-15-21(4)16-11-17-22(5)18-26(30)27-25(8)28(31)23(6)24(7)29(27)32/h18-21,31-32H,9-17H2,1-8H3/b22-18+
InChIKeySVBGUPWBYHVBHD-RELWKKBWSA-N
XLogP8.59
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.70
LogP ≤ 58.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_D(1)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

germane;(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoic acid
CID 174380036
indigane;(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoic acid
CID 174327196
(E)-3,7,11,15-tetramethylhexadec-2-enoyl bromide
CID 175222711
CID 170924185
CID 170924185
lithium;(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoic acid;bromide
CID 174970117
(E)-1-(3,6-dimethoxy-2,4,5-trimethylcyclohexa-1,4-dien-1-yl)-3,7,11,15-tetramethylhexadec-2-en-1-one
CID 157220632
sodium;hydride;(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoic acid;zinc;hydrofluoride
CID 174346153
4-hydroxy-7,11,15,19-tetramethylicosa-2,6-dien-5-one
CID 57023975
[4-hydroxy-2,3,6-trimethyl-5-[(Z,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl]phenyl] acetate
CID 10434967
(14E,19E)-2,6,10,14,20,24,28,32-octamethyltritriaconta-14,19-dien-17-one
CID 6272650
2,3-dimethyl-5-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]benzene-1,4-diol
CID 23724602
2,3,4-trimethyl-6-sulfanyl-5-(3,7,11,15-tetramethylhexadec-2-enyl)phenol
CID 54410535

Frequently Asked Questions

What is the IUPAC name of (E)-1-(2,5-dihydroxy-3,4,6-trimethylphenyl)-3,7,11,15-tetramethylhexadec-2-en-1-one?
The IUPAC name of (E)-1-(2,5-dihydroxy-3,4,6-trimethylphenyl)-3,7,11,15-tetramethylhexadec-2-en-1-one (CID 137412886) is (E)-1-(2,5-dihydroxy-3,4,6-trimethylphenyl)-3,7,11,15-tetramethylhexadec-2-en-1-one.
What is the SMILES notation for (E)-1-(2,5-dihydroxy-3,4,6-trimethylphenyl)-3,7,11,15-tetramethylhexadec-2-en-1-one?
The canonical SMILES for (E)-1-(2,5-dihydroxy-3,4,6-trimethylphenyl)-3,7,11,15-tetramethylhexadec-2-en-1-one is C/C(=C\C(=O)c1c(C)c(O)c(C)c(C)c1O)CCCC(C)CCCC(C)CCCC(C)C.
What is the InChIKey of (E)-1-(2,5-dihydroxy-3,4,6-trimethylphenyl)-3,7,11,15-tetramethylhexadec-2-en-1-one?
The InChIKey is SVBGUPWBYHVBHD-RELWKKBWSA-N. The full InChI is InChI=1S/C29H48O3/c1-19(2)12-9-13-20(3)14-10-15-21(4)16-11-17-22(5)18-26(30)27-25(8)28(31)23(6)24(7)29(27)32/h18-21,31-32H,9-17H2,1-8H3/b22-18+.
What are the key properties of (E)-1-(2,5-dihydroxy-3,4,6-trimethylphenyl)-3,7,11,15-tetramethylhexadec-2-en-1-one?
(E)-1-(2,5-dihydroxy-3,4,6-trimethylphenyl)-3,7,11,15-tetramethylhexadec-2-en-1-one has a molecular weight of 444.70 g/mol, XLogP of 8.59, 14 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(2,5-dihydroxy-3,4,6-trimethylphenyl)-3,7,11,15-tetramethylhexadec-2-en-1-one is sourced from PubChem (CID 137412886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).