(E)-1-(3,6-dimethoxy-2,4,5-trimethylcyclohexa-1,4-dien-1-yl)-3,7,11,15-tetramethylhexadec-2-en-1-one

C31H54O3 — CID 157220632

IUPAC(E)-1-(3,6-dimethoxy-2,4,5-trimethylcyclohexa-1,4-dien-1-yl)-3,7,11,15-tetramethylhexadec-2-en-1-one
SMILESCOC1C(C)=C(C)C(OC)C(C(=O)/C=C(\C)CCCC(C)CCCC(C)CCCC(C)C)=C1C
InChIInChI=1S/C31H54O3/c1-21(2)14-11-15-22(3)16-12-17-23(4)18-13-19-24(5)20-28(32)29-27(8)30(33-9)25(6)26(7)31(29)34-10/h20-23,30-31H,11-19H2,1-10H3/b24-20+
InChIKeyIDKQFUBVDDPGHN-HIXSDJFHSA-N
MW474.77 g/mol
LogP8.64
Rot. Bonds16

About (E)-1-(3,6-dimethoxy-2,4,5-trimethylcyclohexa-1,4-dien-1-yl)-3,7,11,15-tetramethylhexadec-2-en-1-one

(E)-1-(3,6-dimethoxy-2,4,5-trimethylcyclohexa-1,4-dien-1-yl)-3,7,11,15-tetramethylhexadec-2-en-1-one (PubChem CID 157220632) has the molecular formula C31H54O3 and a molecular weight of 474.77 g/mol. Its IUPAC name is (E)-1-(3,6-dimethoxy-2,4,5-trimethylcyclohexa-1,4-dien-1-yl)-3,7,11,15-tetramethylhexadec-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(3,6-dimethoxy-2,4,5-trimethylcyclohexa-1,4-dien-1-yl)-3,7,11,15-tetramethylhexadec-2-en-1-one
PubChem CID157220632
Molecular FormulaC31H54O3
Molecular Weight474.77 g/mol
Exact Mass474.41
IUPAC Name(E)-1-(3,6-dimethoxy-2,4,5-trimethylcyclohexa-1,4-dien-1-yl)-3,7,11,15-tetramethylhexadec-2-en-1-one
SMILESCOC1C(C)=C(C)C(OC)C(C(=O)/C=C(\C)CCCC(C)CCCC(C)CCCC(C)C)=C1C
InChIInChI=1S/C31H54O3/c1-21(2)14-11-15-22(3)16-12-17-23(4)18-13-19-24(5)20-28(32)29-27(8)30(33-9)25(6)26(7)31(29)34-10/h20-23,30-31H,11-19H2,1-10H3/b24-20+
InChIKeyIDKQFUBVDDPGHN-HIXSDJFHSA-N
XLogP8.64
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.77
LogP ≤ 58.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-1-(2,5-dihydroxy-3,4,6-trimethylphenyl)-3,7,11,15-tetramethylhexadec-2-en-1-one
CID 137412886
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
sodium;hydride;(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoic acid;zinc;hydrofluoride
CID 174346153
methyl 4,8,12,16-tetramethylheptadec-3-enoate
CID 86672626
(2-aminoacetyl) (E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoate
CID 174745007
(E)-N-(1-hydroxypropyl)-3,7,11,15-tetramethylhexadec-2-enamide
CID 88643116
(14E,19E)-2,6,10,14,20,24,28,32-octamethyltritriaconta-14,19-dien-17-one
CID 6272650
methyl (E,9R,13R)-5,9,13,17-tetramethyloctadec-4-enoate
CID 24840684

Frequently Asked Questions

What is the IUPAC name of (E)-1-(3,6-dimethoxy-2,4,5-trimethylcyclohexa-1,4-dien-1-yl)-3,7,11,15-tetramethylhexadec-2-en-1-one?
The IUPAC name of (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) is (E)-1-(3,6-dimethoxy-2,4,5-trimethylcyclohexa-1,4-dien-1-yl)-3,7,11,15-tetramethylhexadec-2-en-1-one.
What is the SMILES notation for (E)-1-(3,6-dimethoxy-2,4,5-trimethylcyclohexa-1,4-dien-1-yl)-3,7,11,15-tetramethylhexadec-2-en-1-one?
The canonical SMILES for (E)-1-(3,6-dimethoxy-2,4,5-trimethylcyclohexa-1,4-dien-1-yl)-3,7,11,15-tetramethylhexadec-2-en-1-one is COC1C(C)=C(C)C(OC)C(C(=O)/C=C(\C)CCCC(C)CCCC(C)CCCC(C)C)=C1C.
What is the InChIKey of (E)-1-(3,6-dimethoxy-2,4,5-trimethylcyclohexa-1,4-dien-1-yl)-3,7,11,15-tetramethylhexadec-2-en-1-one?
The InChIKey is IDKQFUBVDDPGHN-HIXSDJFHSA-N. The full InChI is InChI=1S/C31H54O3/c1-21(2)14-11-15-22(3)16-12-17-23(4)18-13-19-24(5)20-28(32)29-27(8)30(33-9)25(6)26(7)31(29)34-10/h20-23,30-31H,11-19H2,1-10H3/b24-20+.
What are the key properties of (E)-1-(3,6-dimethoxy-2,4,5-trimethylcyclohexa-1,4-dien-1-yl)-3,7,11,15-tetramethylhexadec-2-en-1-one?
(E)-1-(3,6-dimethoxy-2,4,5-trimethylcyclohexa-1,4-dien-1-yl)-3,7,11,15-tetramethylhexadec-2-en-1-one has a molecular weight of 474.77 g/mol, XLogP of 8.64, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(3,6-dimethoxy-2,4,5-trimethylcyclohexa-1,4-dien-1-yl)-3,7,11,15-tetramethylhexadec-2-en-1-one is sourced from PubChem (CID 157220632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).