ethane;heptane;10-hex-1-en-2-ylsulfanyl-2-methylnonadeca-1,18-diene

C35H70S — CID 156639906

IUPACethane;heptane;10-hex-1-en-2-ylsulfanyl-2-methylnonadeca-1,18-diene
SMILESC=CCCCCCCCC(CCCCCCCC(=C)C)SC(=C)CCCC.CC.CCCCCCC
InChIInChI=1S/C26H48S.C7H16.C2H6/c1-6-8-10-11-12-15-18-22-26(27-25(5)21-9-7-2)23-19-16-13-14-17-20-24(3)4;1-3-5-7-6-4-2;1-2/h6,26H,1,3,5,7-23H2,2,4H3;3-7H2,1-2H3;1-2H3
InChIKeyKROGGTNBZHNCEP-UHFFFAOYSA-N
MW523.01 g/mol
LogP14.02
Rot. Bonds25

About ethane;heptane;10-hex-1-en-2-ylsulfanyl-2-methylnonadeca-1,18-diene

ethane;heptane;10-hex-1-en-2-ylsulfanyl-2-methylnonadeca-1,18-diene (PubChem CID 156639906) has the molecular formula C35H70S and a molecular weight of 523.01 g/mol. Its IUPAC name is ethane;heptane;10-hex-1-en-2-ylsulfanyl-2-methylnonadeca-1,18-diene.

Molecular Properties

Compound Nameethane;heptane;10-hex-1-en-2-ylsulfanyl-2-methylnonadeca-1,18-diene
PubChem CID156639906
Molecular FormulaC35H70S
Molecular Weight523.01 g/mol
Exact Mass522.52
IUPAC Nameethane;heptane;10-hex-1-en-2-ylsulfanyl-2-methylnonadeca-1,18-diene
SMILESC=CCCCCCCCC(CCCCCCCC(=C)C)SC(=C)CCCC.CC.CCCCCCC
InChIInChI=1S/C26H48S.C7H16.C2H6/c1-6-8-10-11-12-15-18-22-26(27-25(5)21-9-7-2)23-19-16-13-14-17-20-24(3)4;1-3-5-7-6-4-2;1-2/h6,26H,1,3,5,7-23H2,2,4H3;3-7H2,1-2H3;1-2H3
InChIKeyKROGGTNBZHNCEP-UHFFFAOYSA-N
XLogP14.02
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds25
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.01
LogP ≤ 514.02
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'}

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Related Compounds

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CID 143077596
ethane;ethene;2-methylhex-1-ene;octane;6-pentylundecane
CID 177138791
8-methylidenedodec-1-ene
CID 169088157
ethane;2-methyloct-1-ene;propane
CID 177190898
ethane;2-methylhept-1-ene
CID 143682307
2-methyltetradec-1-ene
CID 521375
2,11-dimethylnonadec-1-ene
CID 123484198
2,10,11-trimethylicos-1-ene
CID 123857380
nonadec-18-en-7-ol
CID 54362965
(9S)-heptadec-1-en-9-ol
CID 86644250
N-but-3-enyl-N-decyl-11-methyldodec-11-en-1-amine;ethane;8-ethyl-6-methylhexadecane;pentadecane
CID 145405517
2-(4-methylheptan-2-ylsulfanyl)heptacos-1-ene;4-methylnonadecane
CID 145462724

Frequently Asked Questions

What is the IUPAC name of ethane;heptane;10-hex-1-en-2-ylsulfanyl-2-methylnonadeca-1,18-diene?
The IUPAC name of ethane;heptane;10-hex-1-en-2-ylsulfanyl-2-methylnonadeca-1,18-diene (CID 156639906) is ethane;heptane;10-hex-1-en-2-ylsulfanyl-2-methylnonadeca-1,18-diene.
What is the SMILES notation for ethane;heptane;10-hex-1-en-2-ylsulfanyl-2-methylnonadeca-1,18-diene?
The canonical SMILES for ethane;heptane;10-hex-1-en-2-ylsulfanyl-2-methylnonadeca-1,18-diene is C=CCCCCCCCC(CCCCCCCC(=C)C)SC(=C)CCCC.CC.CCCCCCC.
What is the InChIKey of ethane;heptane;10-hex-1-en-2-ylsulfanyl-2-methylnonadeca-1,18-diene?
The InChIKey is KROGGTNBZHNCEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H48S.C7H16.C2H6/c1-6-8-10-11-12-15-18-22-26(27-25(5)21-9-7-2)23-19-16-13-14-17-20-24(3)4;1-3-5-7-6-4-2;1-2/h6,26H,1,3,5,7-23H2,2,4H3;3-7H2,1-2H3;1-2H3.
What are the key properties of ethane;heptane;10-hex-1-en-2-ylsulfanyl-2-methylnonadeca-1,18-diene?
ethane;heptane;10-hex-1-en-2-ylsulfanyl-2-methylnonadeca-1,18-diene has a molecular weight of 523.01 g/mol, XLogP of 14.02, 25 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;heptane;10-hex-1-en-2-ylsulfanyl-2-methylnonadeca-1,18-diene is sourced from PubChem (CID 156639906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).