ethane;ethene;2-methylhex-1-ene;octane;6-pentylundecane

C35H76 — CID 177138791

IUPACethane;ethene;2-methylhex-1-ene;octane;6-pentylundecane
SMILESC=C.C=C(C)CCCC.CC.CCCCCC(CCCCC)CCCCC.CCCCCCCC
InChIInChI=1S/C16H34.C8H18.C7H14.C2H6.C2H4/c1-4-7-10-13-16(14-11-8-5-2)15-12-9-6-3;1-3-5-7-8-6-4-2;1-4-5-6-7(2)3;2*1-2/h16H,4-15H2,1-3H3;3-8H2,1-2H3;2,4-6H2,1,3H3;1-2H3;1-2H2
InChIKeyYYZOJFSTHKXAHD-UHFFFAOYSA-N
MW496.99 g/mol
LogP14.29
Rot. Bonds20

About ethane;ethene;2-methylhex-1-ene;octane;6-pentylundecane

ethane;ethene;2-methylhex-1-ene;octane;6-pentylundecane (PubChem CID 177138791) has the molecular formula C35H76 and a molecular weight of 496.99 g/mol. Its IUPAC name is ethane;ethene;2-methylhex-1-ene;octane;6-pentylundecane.

Molecular Properties

Compound Nameethane;ethene;2-methylhex-1-ene;octane;6-pentylundecane
PubChem CID177138791
Molecular FormulaC35H76
Molecular Weight496.99 g/mol
Exact Mass496.59
IUPAC Nameethane;ethene;2-methylhex-1-ene;octane;6-pentylundecane
SMILESC=C.C=C(C)CCCC.CC.CCCCCC(CCCCC)CCCCC.CCCCCCCC
InChIInChI=1S/C16H34.C8H18.C7H14.C2H6.C2H4/c1-4-7-10-13-16(14-11-8-5-2)15-12-9-6-3;1-3-5-7-8-6-4-2;1-4-5-6-7(2)3;2*1-2/h16H,4-15H2,1-3H3;3-8H2,1-2H3;2,4-6H2,1,3H3;1-2H3;1-2H2
InChIKeyYYZOJFSTHKXAHD-UHFFFAOYSA-N
XLogP14.29
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds20
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.99
LogP ≤ 514.29
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

ethane;2-methyloct-1-ene
CID 143077596
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
2-methylhex-1-ene
CID 158402499
5-decylpentadec-1-en-2-ol
CID 177206420
11-pentylheptacosane
CID 91575569
6-pentyldocosane
CID 90762104
18-hexyl-53-octyl-13-pentyl-48-tetradecylnonahexacontane
CID 162711023
23-pentyloctatetracontane
CID 90998666

Frequently Asked Questions

What is the IUPAC name of ethane;ethene;2-methylhex-1-ene;octane;6-pentylundecane?
The IUPAC name of ethane;ethene;2-methylhex-1-ene;octane;6-pentylundecane (CID 177138791) is ethane;ethene;2-methylhex-1-ene;octane;6-pentylundecane.
What is the SMILES notation for ethane;ethene;2-methylhex-1-ene;octane;6-pentylundecane?
The canonical SMILES for ethane;ethene;2-methylhex-1-ene;octane;6-pentylundecane is C=C.C=C(C)CCCC.CC.CCCCCC(CCCCC)CCCCC.CCCCCCCC.
What is the InChIKey of ethane;ethene;2-methylhex-1-ene;octane;6-pentylundecane?
The InChIKey is YYZOJFSTHKXAHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H34.C8H18.C7H14.C2H6.C2H4/c1-4-7-10-13-16(14-11-8-5-2)15-12-9-6-3;1-3-5-7-8-6-4-2;1-4-5-6-7(2)3;2*1-2/h16H,4-15H2,1-3H3;3-8H2,1-2H3;2,4-6H2,1,3H3;1-2H3;1-2H2.
What are the key properties of ethane;ethene;2-methylhex-1-ene;octane;6-pentylundecane?
ethane;ethene;2-methylhex-1-ene;octane;6-pentylundecane has a molecular weight of 496.99 g/mol, XLogP of 14.29, 20 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethene;2-methylhex-1-ene;octane;6-pentylundecane is sourced from PubChem (CID 177138791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).