2,2-Dimethyl-3-(3,7,12,20-tetramethyl-16-vinyl-henicosa-3,7,11,19-tetraenyl)-oxirane

C31H52O — CID 44368022

IUPAC3-[(7E,11E)-16-ethenyl-3,7,12,20-tetramethylhenicosa-3,7,11,19-tetraenyl]-2,2-dimethyloxirane
SMILESCC(=CCCC(CCC/C(=C/CC/C=C(\C)/CCC=C(C)CCC1C(O1)(C)C)/C)C=C)C
InChIInChI=1S/C31H52O/c1-9-29(21-12-15-25(2)3)22-14-20-27(5)17-11-10-16-26(4)18-13-19-28(6)23-24-30-31(7,8)32-30/h9,15-17,19,29-30H,1,10-14,18,20-24H2,2-8H3/b26-16+,27-17+,28-19?
InChIKeyUUGQMKYXGCLAAV-VZPZPIGOSA-N
MW440.70 g/mol
LogP10.90
Rot. Bonds17

About 2,2-Dimethyl-3-(3,7,12,20-tetramethyl-16-vinyl-henicosa-3,7,11,19-tetraenyl)-oxirane

2,2-Dimethyl-3-(3,7,12,20-tetramethyl-16-vinyl-henicosa-3,7,11,19-tetraenyl)-oxirane (PubChem CID 44368022) has the molecular formula C31H52O and a molecular weight of 440.70 g/mol. Its IUPAC name is 3-[(7E,11E)-16-ethenyl-3,7,12,20-tetramethylhenicosa-3,7,11,19-tetraenyl]-2,2-dimethyloxirane.

Molecular Properties

Compound Name2,2-Dimethyl-3-(3,7,12,20-tetramethyl-16-vinyl-henicosa-3,7,11,19-tetraenyl)-oxirane
PubChem CID44368022
Molecular FormulaC31H52O
Molecular Weight440.70 g/mol
Exact Mass440.40
IUPAC Name3-[(7E,11E)-16-ethenyl-3,7,12,20-tetramethylhenicosa-3,7,11,19-tetraenyl]-2,2-dimethyloxirane
SMILESCC(=CCCC(CCC/C(=C/CC/C=C(\C)/CCC=C(C)CCC1C(O1)(C)C)/C)C=C)C
InChIInChI=1S/C31H52O/c1-9-29(21-12-15-25(2)3)22-14-20-27(5)17-11-10-16-26(4)18-13-19-28(6)23-24-30-31(7,8)32-30/h9,15-17,19,29-30H,1,10-14,18,20-24H2,2-8H3/b26-16+,27-17+,28-19?
InChIKeyUUGQMKYXGCLAAV-VZPZPIGOSA-N
XLogP10.90
TPSA12.50 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds17
Heavy Atoms32
Complexity667

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.70
LogP ≤ 510.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

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(-)-Humulene epoxide II
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(S)-2,3-Epoxysqualene
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13-Oxabicyclo(10.1.0)trideca-4,8-diene, 1,5,9-trimethyl-
CID 6436727
delta-Carotene-1,2-epoxide
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13-Oxabicyclo[10.1.0]trideca-4,8-diene, 1,4,8-trimethyl-
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(1R,3E,7E,11S)-1,5,5,8-tetramethyl-12-oxabicyclo[9.1.0]dodeca-3,7-diene
CID 12900740
(3S,22S)-2,3:22,23-diepoxy-2,3,22,23-tetrahydrosqualene
CID 92449689
(S)-1',2'-Epoxy-1',2'-dihydro-b,y-carotene
CID 87442367
zeta-Carotene epoxide
CID 131751261
2,3-Oxidosqualene
CID 5366020
Alpha-Humulene Epoxide
CID 14038843

Frequently Asked Questions

What is the IUPAC name of 2,2-Dimethyl-3-(3,7,12,20-tetramethyl-16-vinyl-henicosa-3,7,11,19-tetraenyl)-oxirane?
The IUPAC name of 2,2-Dimethyl-3-(3,7,12,20-tetramethyl-16-vinyl-henicosa-3,7,11,19-tetraenyl)-oxirane (CID 44368022) is 3-[(7E,11E)-16-ethenyl-3,7,12,20-tetramethylhenicosa-3,7,11,19-tetraenyl]-2,2-dimethyloxirane.
What is the SMILES notation for 2,2-Dimethyl-3-(3,7,12,20-tetramethyl-16-vinyl-henicosa-3,7,11,19-tetraenyl)-oxirane?
The canonical SMILES for 2,2-Dimethyl-3-(3,7,12,20-tetramethyl-16-vinyl-henicosa-3,7,11,19-tetraenyl)-oxirane is CC(=CCCC(CCC/C(=C/CC/C=C(\C)/CCC=C(C)CCC1C(O1)(C)C)/C)C=C)C.
What is the InChIKey of 2,2-Dimethyl-3-(3,7,12,20-tetramethyl-16-vinyl-henicosa-3,7,11,19-tetraenyl)-oxirane?
The InChIKey is UUGQMKYXGCLAAV-VZPZPIGOSA-N. The full InChI is InChI=1S/C31H52O/c1-9-29(21-12-15-25(2)3)22-14-20-27(5)17-11-10-16-26(4)18-13-19-28(6)23-24-30-31(7,8)32-30/h9,15-17,19,29-30H,1,10-14,18,20-24H2,2-8H3/b26-16+,27-17+,28-19?.
What are the key properties of 2,2-Dimethyl-3-(3,7,12,20-tetramethyl-16-vinyl-henicosa-3,7,11,19-tetraenyl)-oxirane?
2,2-Dimethyl-3-(3,7,12,20-tetramethyl-16-vinyl-henicosa-3,7,11,19-tetraenyl)-oxirane has a molecular weight of 440.70 g/mol, XLogP of 10.90, 17 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-Dimethyl-3-(3,7,12,20-tetramethyl-16-vinyl-henicosa-3,7,11,19-tetraenyl)-oxirane is sourced from PubChem (CID 44368022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).