butane;ethane;(3Z,5Z)-hepta-1,3,5-triene;methane;2-methyl-3-methylidenetridecane;nonane

C38H80 — CID 164909919

IUPACbutane;ethane;(3Z,5Z)-hepta-1,3,5-triene;methane;2-methyl-3-methylidenetridecane;nonane
SMILESC.C=C(CCCCCCCCCC)C(C)C.C=C/C=C\C=C/C.CC.CCCC.CCCCCCCCC
InChIInChI=1S/C15H30.C9H20.C7H10.C4H10.C2H6.CH4/c1-5-6-7-8-9-10-11-12-13-15(4)14(2)3;1-3-5-7-9-8-6-4-2;1-3-5-7-6-4-2;1-3-4-2;1-2;/h14H,4-13H2,1-3H3;3-9H2,1-2H3;3-7H,1H2,2H3;3-4H2,1-2H3;1-2H3;1H4/b;;6-4-,7-5-;;;
InChIKeyRRQLPZHFBGMCCH-NFAIVJRUSA-N
MW537.06 g/mol
LogP15.26
Rot. Bonds19

About butane;ethane;(3Z,5Z)-hepta-1,3,5-triene;methane;2-methyl-3-methylidenetridecane;nonane

butane;ethane;(3Z,5Z)-hepta-1,3,5-triene;methane;2-methyl-3-methylidenetridecane;nonane (PubChem CID 164909919) has the molecular formula C38H80 and a molecular weight of 537.06 g/mol. Its IUPAC name is butane;ethane;(3Z,5Z)-hepta-1,3,5-triene;methane;2-methyl-3-methylidenetridecane;nonane.

Molecular Properties

Compound Namebutane;ethane;(3Z,5Z)-hepta-1,3,5-triene;methane;2-methyl-3-methylidenetridecane;nonane
PubChem CID164909919
Molecular FormulaC38H80
Molecular Weight537.06 g/mol
Exact Mass536.63
IUPAC Namebutane;ethane;(3Z,5Z)-hepta-1,3,5-triene;methane;2-methyl-3-methylidenetridecane;nonane
SMILESC.C=C(CCCCCCCCCC)C(C)C.C=C/C=C\C=C/C.CC.CCCC.CCCCCCCCC
InChIInChI=1S/C15H30.C9H20.C7H10.C4H10.C2H6.CH4/c1-5-6-7-8-9-10-11-12-13-15(4)14(2)3;1-3-5-7-9-8-6-4-2;1-3-5-7-6-4-2;1-3-4-2;1-2;/h14H,4-13H2,1-3H3;3-9H2,1-2H3;3-7H,1H2,2H3;3-4H2,1-2H3;1-2H3;1H4/b;;6-4-,7-5-;;;
InChIKeyRRQLPZHFBGMCCH-NFAIVJRUSA-N
XLogP15.26
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds19
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.06
LogP ≤ 515.26
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

ethane;(3Z,5Z)-hepta-1,3,5-triene
CID 123557011
(3Z,5Z)-hepta-1,3,5-triene;methane
CID 143380753
methane;(3Z)-5-methylidenedeca-1,3-diene
CID 142806939
(3Z,5Z,7Z)-nona-1,3,5,7-tetraene
CID 142107370
hendecahecta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89,91,93,95,97,99,101,103,105,107,109-pentapentacontaene
CID 90980447
pentahecta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89,91,93,95,97,99,101,103-dopentacontaene
CID 90936747
pentahexaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63-dotriacontaene
CID 90694623
pentacosahecta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89,91,93,95,97,99,101,103,105,107,109,111,113,115,117,119,121,123-dohexacontaene
CID 91034830
(3E,5E,7E)-nona-1,3,5,7-tetraene
CID 15570287
(3Z,5Z)-5-ethylidenedodeca-1,3-diene
CID 143713569
octadeca-2,4,6-trien-8-one
CID 154172928
7-methyl-6-methylideneoctan-1-amine
CID 129099714

Frequently Asked Questions

What is the IUPAC name of butane;ethane;(3Z,5Z)-hepta-1,3,5-triene;methane;2-methyl-3-methylidenetridecane;nonane?
The IUPAC name of butane;ethane;(3Z,5Z)-hepta-1,3,5-triene;methane;2-methyl-3-methylidenetridecane;nonane (CID 164909919) is butane;ethane;(3Z,5Z)-hepta-1,3,5-triene;methane;2-methyl-3-methylidenetridecane;nonane.
What is the SMILES notation for butane;ethane;(3Z,5Z)-hepta-1,3,5-triene;methane;2-methyl-3-methylidenetridecane;nonane?
The canonical SMILES for butane;ethane;(3Z,5Z)-hepta-1,3,5-triene;methane;2-methyl-3-methylidenetridecane;nonane is C.C=C(CCCCCCCCCC)C(C)C.C=C/C=C\C=C/C.CC.CCCC.CCCCCCCCC.
What is the InChIKey of butane;ethane;(3Z,5Z)-hepta-1,3,5-triene;methane;2-methyl-3-methylidenetridecane;nonane?
The InChIKey is RRQLPZHFBGMCCH-NFAIVJRUSA-N. The full InChI is InChI=1S/C15H30.C9H20.C7H10.C4H10.C2H6.CH4/c1-5-6-7-8-9-10-11-12-13-15(4)14(2)3;1-3-5-7-9-8-6-4-2;1-3-5-7-6-4-2;1-3-4-2;1-2;/h14H,4-13H2,1-3H3;3-9H2,1-2H3;3-7H,1H2,2H3;3-4H2,1-2H3;1-2H3;1H4/b;;6-4-,7-5-;;;.
What are the key properties of butane;ethane;(3Z,5Z)-hepta-1,3,5-triene;methane;2-methyl-3-methylidenetridecane;nonane?
butane;ethane;(3Z,5Z)-hepta-1,3,5-triene;methane;2-methyl-3-methylidenetridecane;nonane has a molecular weight of 537.06 g/mol, XLogP of 15.26, 19 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for butane;ethane;(3Z,5Z)-hepta-1,3,5-triene;methane;2-methyl-3-methylidenetridecane;nonane is sourced from PubChem (CID 164909919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).