(2E,6E,10E,14E)-17-(3,3-dimethyloxiran-2-yl)-6,11,15-trimethyl-2-(4-methylpent-3-enyl)heptadeca-2,6,10,14-tetraenal

C30H48O2 — CID 10836859

IUPAC(2E,6E,10E,14E)-17-(3,3-dimethyloxiran-2-yl)-6,11,15-trimethyl-2-(4-methylpent-3-enyl)heptadeca-2,6,10,14-tetraenal
SMILESCC(C)=CCC/C(C=O)=C\CC/C(C)=C/CC/C=C(\C)CC/C=C(\C)CCC1OC1(C)C
InChIInChI=1S/C30H48O2/c1-24(2)13-10-19-28(23-31)20-12-18-26(4)15-9-8-14-25(3)16-11-17-27(5)21-22-29-30(6,7)32-29/h13-15,17,20,23,29H,8-12,16,18-19,21-22H2,1-7H3/b25-14+,26-15+,27-17+,28-20+
InChIKeyNFNSUNZGWNZSAF-BYMTXDIMSA-N
MW440.71 g/mol
LogP9.00
Rot. Bonds16

About (2E,6E,10E,14E)-17-(3,3-dimethyloxiran-2-yl)-6,11,15-trimethyl-2-(4-methylpent-3-enyl)heptadeca-2,6,10,14-tetraenal

(2E,6E,10E,14E)-17-(3,3-dimethyloxiran-2-yl)-6,11,15-trimethyl-2-(4-methylpent-3-enyl)heptadeca-2,6,10,14-tetraenal (PubChem CID 10836859) has the molecular formula C30H48O2 and a molecular weight of 440.71 g/mol. Its IUPAC name is (2E,6E,10E,14E)-17-(3,3-dimethyloxiran-2-yl)-6,11,15-trimethyl-2-(4-methylpent-3-enyl)heptadeca-2,6,10,14-tetraenal.

Molecular Properties

Compound Name(2E,6E,10E,14E)-17-(3,3-dimethyloxiran-2-yl)-6,11,15-trimethyl-2-(4-methylpent-3-enyl)heptadeca-2,6,10,14-tetraenal
PubChem CID10836859
Molecular FormulaC30H48O2
Molecular Weight440.71 g/mol
Exact Mass440.37
IUPAC Name(2E,6E,10E,14E)-17-(3,3-dimethyloxiran-2-yl)-6,11,15-trimethyl-2-(4-methylpent-3-enyl)heptadeca-2,6,10,14-tetraenal
SMILESCC(C)=CCC/C(C=O)=C\CC/C(C)=C/CC/C=C(\C)CC/C=C(\C)CCC1OC1(C)C
InChIInChI=1S/C30H48O2/c1-24(2)13-10-19-28(23-31)20-12-18-26(4)15-9-8-14-25(3)16-11-17-27(5)21-22-29-30(6,7)32-29/h13-15,17,20,23,29H,8-12,16,18-19,21-22H2,1-7H3/b25-14+,26-15+,27-17+,28-20+
InChIKeyNFNSUNZGWNZSAF-BYMTXDIMSA-N
XLogP9.00
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.71
LogP ≤ 59.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (2E,6E,10E,14E)-17-(3,3-dimethyloxiran-2-yl)-6,11,15-trimethyl-2-(4-methylpent-3-enyl)heptadeca-2,6,10,14-tetraenal with MolForge

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Related Compounds

3-(4,8-dimethylnona-3,7-dienyl)-2,2-dimethyloxirane
CID 162821747
(3S)-3-[(3E,7E,11E,13E,15E,19E,23E)-3,7,11,16,20,24,28-heptamethylnonacosa-3,7,11,13,15,19,23,27-octaenyl]-2,2-dimethyloxirane
CID 163021444
(3S)-3-[(3E,7E,11E,15E)-12-ethyl-3,7,16,20-tetramethylhenicosa-3,7,11,15,19-pentaenyl]-2,2-dimethyloxirane
CID 102315854
(5E,9E)-12-[(2R)-3,3-dimethyloxiran-2-yl]-6,10-dimethyldodeca-5,9-dien-2-one
CID 6446781
(6E,10E,14E)-17-(3,3-dimethyloxiran-2-yl)-6,11,15-trimethyl-2-(4-methylpent-3-enyl)heptadeca-6,10,14-trienal
CID 10527202
2-methyl-2-(4-methylpent-3-enyl)-3-[(3E,7E,11E)-3,8,12,16-tetramethylheptadeca-3,7,11,15-tetraenyl]oxirane
CID 14018531
3-[(3E,7E,11E)-13-bromo-3,7,11-trimethyltrideca-3,7,11-trienyl]-2,2-dimethyloxirane
CID 168749328
(3S)-3-[(3E,7E,11E)-13-bromo-3,7,11-trimethyltrideca-3,7,11-trienyl]-2,2-dimethyloxirane
CID 11783576
3-[(3E,11E,15E)-16-ethynyl-3,7,12,19-tetramethylicosa-3,7,11,15,18-pentaenyl]-2,2-dimethyloxirane
CID 10025289
3-[(3Z,7Z,9E,11E,13E,15E,17Z,19E,23Z)-3,7,11,16,20,24,28-heptamethylnonacosa-3,7,9,11,13,15,17,19,23,27-decaenyl]-2,2-dimethyloxirane
CID 131751261
2-[(3E,7E)-10-(3,3-dimethyloxiran-2-yl)-4,8-dimethyldeca-3,7-dienyl]-2-methyl-1,3-dioxolane
CID 11393106
2-[10-(3,3-dimethyloxiran-2-yl)-4,8-dimethyldeca-3,7-dienyl]-2-methyl-1,3-dioxolane
CID 72829604

Frequently Asked Questions

What is the IUPAC name of (2E,6E,10E,14E)-17-(3,3-dimethyloxiran-2-yl)-6,11,15-trimethyl-2-(4-methylpent-3-enyl)heptadeca-2,6,10,14-tetraenal?
The IUPAC name of (2E,6E,10E,14E)-17-(3,3-dimethyloxiran-2-yl)-6,11,15-trimethyl-2-(4-methylpent-3-enyl)heptadeca-2,6,10,14-tetraenal (CID 10836859) is (2E,6E,10E,14E)-17-(3,3-dimethyloxiran-2-yl)-6,11,15-trimethyl-2-(4-methylpent-3-enyl)heptadeca-2,6,10,14-tetraenal.
What is the SMILES notation for (2E,6E,10E,14E)-17-(3,3-dimethyloxiran-2-yl)-6,11,15-trimethyl-2-(4-methylpent-3-enyl)heptadeca-2,6,10,14-tetraenal?
The canonical SMILES for (2E,6E,10E,14E)-17-(3,3-dimethyloxiran-2-yl)-6,11,15-trimethyl-2-(4-methylpent-3-enyl)heptadeca-2,6,10,14-tetraenal is CC(C)=CCC/C(C=O)=C\CC/C(C)=C/CC/C=C(\C)CC/C=C(\C)CCC1OC1(C)C.
What is the InChIKey of (2E,6E,10E,14E)-17-(3,3-dimethyloxiran-2-yl)-6,11,15-trimethyl-2-(4-methylpent-3-enyl)heptadeca-2,6,10,14-tetraenal?
The InChIKey is NFNSUNZGWNZSAF-BYMTXDIMSA-N. The full InChI is InChI=1S/C30H48O2/c1-24(2)13-10-19-28(23-31)20-12-18-26(4)15-9-8-14-25(3)16-11-17-27(5)21-22-29-30(6,7)32-29/h13-15,17,20,23,29H,8-12,16,18-19,21-22H2,1-7H3/b25-14+,26-15+,27-17+,28-20+.
What are the key properties of (2E,6E,10E,14E)-17-(3,3-dimethyloxiran-2-yl)-6,11,15-trimethyl-2-(4-methylpent-3-enyl)heptadeca-2,6,10,14-tetraenal?
(2E,6E,10E,14E)-17-(3,3-dimethyloxiran-2-yl)-6,11,15-trimethyl-2-(4-methylpent-3-enyl)heptadeca-2,6,10,14-tetraenal has a molecular weight of 440.71 g/mol, XLogP of 9.00, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,6E,10E,14E)-17-(3,3-dimethyloxiran-2-yl)-6,11,15-trimethyl-2-(4-methylpent-3-enyl)heptadeca-2,6,10,14-tetraenal is sourced from PubChem (CID 10836859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).