11,13-dimethyl-17-pent-3-en-2-yltricos-9-ene

C30H58 — CID 123796552

IUPAC11,13-dimethyl-17-pent-3-en-2-yltricos-9-ene
SMILESCC=CC(C)C(CCCCCC)CCCC(C)CC(C)C=CCCCCCCCC
InChIInChI=1S/C30H58/c1-7-10-12-14-15-16-17-18-22-27(4)26-28(5)23-20-25-30(29(6)21-9-3)24-19-13-11-8-2/h9,18,21-22,27-30H,7-8,10-17,19-20,23-26H2,1-6H3
InChIKeyZFRAYEXSXLIZQC-UHFFFAOYSA-N
MW418.79 g/mol
LogP10.92
Rot. Bonds21

About 11,13-dimethyl-17-pent-3-en-2-yltricos-9-ene

11,13-dimethyl-17-pent-3-en-2-yltricos-9-ene (PubChem CID 123796552) has the molecular formula C30H58 and a molecular weight of 418.79 g/mol. Its IUPAC name is 11,13-dimethyl-17-pent-3-en-2-yltricos-9-ene.

Molecular Properties

Compound Name11,13-dimethyl-17-pent-3-en-2-yltricos-9-ene
PubChem CID123796552
Molecular FormulaC30H58
Molecular Weight418.79 g/mol
Exact Mass418.45
IUPAC Name11,13-dimethyl-17-pent-3-en-2-yltricos-9-ene
SMILESCC=CC(C)C(CCCCCC)CCCC(C)CC(C)C=CCCCCCCCC
InChIInChI=1S/C30H58/c1-7-10-12-14-15-16-17-18-22-27(4)26-28(5)23-20-25-30(29(6)21-9-3)24-19-13-11-8-2/h9,18,21-22,27-30H,7-8,10-17,19-20,23-26H2,1-6H3
InChIKeyZFRAYEXSXLIZQC-UHFFFAOYSA-N
XLogP10.92
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds21
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.79
LogP ≤ 510.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

(E,11S)-11-methyltricos-9-ene
CID 163215390
(E)-10-methylheptadec-8-ene
CID 10923034
4,6-dimethyldec-2-ene
CID 123345769
2,11-dimethylhexadec-3-ene
CID 123962533
7-methylhexadec-5-ene
CID 150059561
8-methyltridec-2-ene
CID 154258032
5-methylpentadec-6-ene
CID 123440014
(E)-13-methyltetracos-6-ene
CID 173194183
12-methylicos-6-ene
CID 91498266
(E)-19-methyltricos-2-ene
CID 173194552
5-methyldodec-6-ene
CID 86165480
(Z)-14-methyltricos-9-ene
CID 15730850

Frequently Asked Questions

What is the IUPAC name of 11,13-dimethyl-17-pent-3-en-2-yltricos-9-ene?
The IUPAC name of 11,13-dimethyl-17-pent-3-en-2-yltricos-9-ene (CID 123796552) is 11,13-dimethyl-17-pent-3-en-2-yltricos-9-ene.
What is the SMILES notation for 11,13-dimethyl-17-pent-3-en-2-yltricos-9-ene?
The canonical SMILES for 11,13-dimethyl-17-pent-3-en-2-yltricos-9-ene is CC=CC(C)C(CCCCCC)CCCC(C)CC(C)C=CCCCCCCCC.
What is the InChIKey of 11,13-dimethyl-17-pent-3-en-2-yltricos-9-ene?
The InChIKey is ZFRAYEXSXLIZQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H58/c1-7-10-12-14-15-16-17-18-22-27(4)26-28(5)23-20-25-30(29(6)21-9-3)24-19-13-11-8-2/h9,18,21-22,27-30H,7-8,10-17,19-20,23-26H2,1-6H3.
What are the key properties of 11,13-dimethyl-17-pent-3-en-2-yltricos-9-ene?
11,13-dimethyl-17-pent-3-en-2-yltricos-9-ene has a molecular weight of 418.79 g/mol, XLogP of 10.92, 21 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 11,13-dimethyl-17-pent-3-en-2-yltricos-9-ene is sourced from PubChem (CID 123796552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).