ethane;ethyl 2-methylpropanoate;ethyl propanoate;heptadec-8-ene

C30H62O4 — CID 91140389

IUPACethane;ethyl 2-methylpropanoate;ethyl propanoate;heptadec-8-ene
SMILESCC.CCCCCCCC=CCCCCCCCC.CCOC(=O)C(C)C.CCOC(=O)CC
InChIInChI=1S/C17H34.C6H12O2.C5H10O2.C2H6/c1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2;1-4-8-6(7)5(2)3;1-3-5(6)7-4-2;1-2/h15,17H,3-14,16H2,1-2H3;5H,4H2,1-3H3;3-4H2,1-2H3;1-2H3
InChIKeyVZJZEIYYYSPUSX-UHFFFAOYSA-N
MW486.82 g/mol
LogP9.84
Rot. Bonds17

About ethane;ethyl 2-methylpropanoate;ethyl propanoate;heptadec-8-ene

ethane;ethyl 2-methylpropanoate;ethyl propanoate;heptadec-8-ene (PubChem CID 91140389) has the molecular formula C30H62O4 and a molecular weight of 486.82 g/mol. Its IUPAC name is ethane;ethyl 2-methylpropanoate;ethyl propanoate;heptadec-8-ene.

Molecular Properties

Compound Nameethane;ethyl 2-methylpropanoate;ethyl propanoate;heptadec-8-ene
PubChem CID91140389
Molecular FormulaC30H62O4
Molecular Weight486.82 g/mol
Exact Mass486.46
IUPAC Nameethane;ethyl 2-methylpropanoate;ethyl propanoate;heptadec-8-ene
SMILESCC.CCCCCCCC=CCCCCCCCC.CCOC(=O)C(C)C.CCOC(=O)CC
InChIInChI=1S/C17H34.C6H12O2.C5H10O2.C2H6/c1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2;1-4-8-6(7)5(2)3;1-3-5(6)7-4-2;1-2/h15,17H,3-14,16H2,1-2H3;5H,4H2,1-3H3;3-4H2,1-2H3;1-2H3
InChIKeyVZJZEIYYYSPUSX-UHFFFAOYSA-N
XLogP9.84
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.82
LogP ≤ 59.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

[(Z)-dec-3-enyl] propanoate
CID 129170896
ethyl (E)-tridec-4-enoate
CID 10944557
[(E)-dec-3-enyl] propanoate
CID 45142124
ethyl (Z)-icos-9-enoate
CID 72941815
[(E)-hexadec-5-enyl] propanoate
CID 23434883
ethyl octadec-8-enoate
CID 71350628
[(4Z,7Z,10Z,13Z)-nonadeca-4,7,10,13-tetraenyl] 2-methylpropanoate
CID 58579153
CID 175771564
CID 175771564
ethyl (Z)-octadec-9-enoate;propanoic acid
CID 86601844
ethyl (Z,3R)-3-hydroxytetradec-7-enoate
CID 24881362
ethyl (Z)-3-hydroxyoctadec-9-enoate
CID 169441967
[(Z)-dodec-7-enyl] propanoate
CID 56935984

Frequently Asked Questions

What is the IUPAC name of ethane;ethyl 2-methylpropanoate;ethyl propanoate;heptadec-8-ene?
The IUPAC name of ethane;ethyl 2-methylpropanoate;ethyl propanoate;heptadec-8-ene (CID 91140389) is ethane;ethyl 2-methylpropanoate;ethyl propanoate;heptadec-8-ene.
What is the SMILES notation for ethane;ethyl 2-methylpropanoate;ethyl propanoate;heptadec-8-ene?
The canonical SMILES for ethane;ethyl 2-methylpropanoate;ethyl propanoate;heptadec-8-ene is CC.CCCCCCCC=CCCCCCCCC.CCOC(=O)C(C)C.CCOC(=O)CC.
What is the InChIKey of ethane;ethyl 2-methylpropanoate;ethyl propanoate;heptadec-8-ene?
The InChIKey is VZJZEIYYYSPUSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H34.C6H12O2.C5H10O2.C2H6/c1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2;1-4-8-6(7)5(2)3;1-3-5(6)7-4-2;1-2/h15,17H,3-14,16H2,1-2H3;5H,4H2,1-3H3;3-4H2,1-2H3;1-2H3.
What are the key properties of ethane;ethyl 2-methylpropanoate;ethyl propanoate;heptadec-8-ene?
ethane;ethyl 2-methylpropanoate;ethyl propanoate;heptadec-8-ene has a molecular weight of 486.82 g/mol, XLogP of 9.84, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethyl 2-methylpropanoate;ethyl propanoate;heptadec-8-ene is sourced from PubChem (CID 91140389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).