(5Z,7Z)-3-butyl-4-methyldeca-5,7,9-trien-2-one;3-cyclopropylpentan-2-one;ethane;(3Z)-4-ethyl-3-ethylidenehexan-2-one;3-(1-methylcyclohexyl)hexan-2-one;4-methylhexan-2-one;propane

C66H132O5 — CID 143354953

IUPAC(5Z,7Z)-3-butyl-4-methyldeca-5,7,9-trien-2-one;3-cyclopropylpentan-2-one;ethane;(3Z)-4-ethyl-3-ethylidenehexan-2-one;3-(1-methylcyclohexyl)hexan-2-one;4-methylhexan-2-one;propane
SMILESC/C=C(\C(C)=O)C(CC)CC.C=C/C=C\C=C/C(C)C(CCCC)C(C)=O.CC.CC.CC.CC.CC.CCC.CCC(C(C)=O)C1CC1.CCC(C)CC(C)=O.CCCC(C(C)=O)C1(C)CCCCC1
InChIInChI=1S/C15H24O.C13H24O.C10H18O.C8H14O.C7H14O.C3H8.5C2H6/c1-5-7-9-10-11-13(3)15(14(4)16)12-8-6-2;1-4-8-12(11(2)14)13(3)9-6-5-7-10-13;1-5-9(6-2)10(7-3)8(4)11;1-3-8(6(2)9)7-4-5-7;1-4-6(2)5-7(3)8;1-3-2;5*1-2/h5,7,9-11,13,15H,1,6,8,12H2,2-4H3;12H,4-10H2,1-3H3;7,9H,5-6H2,1-4H3;7-8H,3-5H2,1-2H3;6H,4-5H2,1-3H3;3H2,1-2H3;5*1-2H3/b9-7-,11-10-;;10-7+;;;;;;;;
InChIKeySHSFLCZZPFZBCO-UNGHAVQZSA-N
MW1005.78 g/mol
LogP21.81
Rot. Bonds22

About (5Z,7Z)-3-butyl-4-methyldeca-5,7,9-trien-2-one;3-cyclopropylpentan-2-one;ethane;(3Z)-4-ethyl-3-ethylidenehexan-2-one;3-(1-methylcyclohexyl)hexan-2-one;4-methylhexan-2-one;propane

(5Z,7Z)-3-butyl-4-methyldeca-5,7,9-trien-2-one;3-cyclopropylpentan-2-one;ethane;(3Z)-4-ethyl-3-ethylidenehexan-2-one;3-(1-methylcyclohexyl)hexan-2-one;4-methylhexan-2-one;propane (PubChem CID 143354953) has the molecular formula C66H132O5 and a molecular weight of 1005.78 g/mol. Its IUPAC name is (5Z,7Z)-3-butyl-4-methyldeca-5,7,9-trien-2-one;3-cyclopropylpentan-2-one;ethane;(3Z)-4-ethyl-3-ethylidenehexan-2-one;3-(1-methylcyclohexyl)hexan-2-one;4-methylhexan-2-one;propane.

Molecular Properties

Compound Name(5Z,7Z)-3-butyl-4-methyldeca-5,7,9-trien-2-one;3-cyclopropylpentan-2-one;ethane;(3Z)-4-ethyl-3-ethylidenehexan-2-one;3-(1-methylcyclohexyl)hexan-2-one;4-methylhexan-2-one;propane
PubChem CID143354953
Molecular FormulaC66H132O5
Molecular Weight1005.78 g/mol
Exact Mass1005.01
IUPAC Name(5Z,7Z)-3-butyl-4-methyldeca-5,7,9-trien-2-one;3-cyclopropylpentan-2-one;ethane;(3Z)-4-ethyl-3-ethylidenehexan-2-one;3-(1-methylcyclohexyl)hexan-2-one;4-methylhexan-2-one;propane
SMILESC/C=C(\C(C)=O)C(CC)CC.C=C/C=C\C=C/C(C)C(CCCC)C(C)=O.CC.CC.CC.CC.CC.CCC.CCC(C(C)=O)C1CC1.CCC(C)CC(C)=O.CCCC(C(C)=O)C1(C)CCCCC1
InChIInChI=1S/C15H24O.C13H24O.C10H18O.C8H14O.C7H14O.C3H8.5C2H6/c1-5-7-9-10-11-13(3)15(14(4)16)12-8-6-2;1-4-8-12(11(2)14)13(3)9-6-5-7-10-13;1-5-9(6-2)10(7-3)8(4)11;1-3-8(6(2)9)7-4-5-7;1-4-6(2)5-7(3)8;1-3-2;5*1-2/h5,7,9-11,13,15H,1,6,8,12H2,2-4H3;12H,4-10H2,1-3H3;7,9H,5-6H2,1-4H3;7-8H,3-5H2,1-2H3;6H,4-5H2,1-3H3;3H2,1-2H3;5*1-2H3/b9-7-,11-10-;;10-7+;;;;;;;;
InChIKeySHSFLCZZPFZBCO-UNGHAVQZSA-N
XLogP21.81
TPSA85.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds22
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001005.78
LogP ≤ 521.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (5Z,7Z)-3-butyl-4-methyldeca-5,7,9-trien-2-one;3-cyclopropylpentan-2-one;ethane;(3Z)-4-ethyl-3-ethylidenehexan-2-one;3-(1-methylcyclohexyl)hexan-2-one;4-methylhexan-2-one;propane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5Z,7Z)-3-butyl-4-methyldeca-5,7,9-trien-2-one;3-cyclopropylpentan-2-one;ethane;(3Z)-4-ethyl-3-ethylidenehexan-2-one;3-(1-methylcyclohexyl)hexan-2-one;4-methylhexan-2-one;propane?
The IUPAC name of (5Z,7Z)-3-butyl-4-methyldeca-5,7,9-trien-2-one;3-cyclopropylpentan-2-one;ethane;(3Z)-4-ethyl-3-ethylidenehexan-2-one;3-(1-methylcyclohexyl)hexan-2-one;4-methylhexan-2-one;propane (CID 143354953) is (5Z,7Z)-3-butyl-4-methyldeca-5,7,9-trien-2-one;3-cyclopropylpentan-2-one;ethane;(3Z)-4-ethyl-3-ethylidenehexan-2-one;3-(1-methylcyclohexyl)hexan-2-one;4-methylhexan-2-one;propane.
What is the SMILES notation for (5Z,7Z)-3-butyl-4-methyldeca-5,7,9-trien-2-one;3-cyclopropylpentan-2-one;ethane;(3Z)-4-ethyl-3-ethylidenehexan-2-one;3-(1-methylcyclohexyl)hexan-2-one;4-methylhexan-2-one;propane?
The canonical SMILES for (5Z,7Z)-3-butyl-4-methyldeca-5,7,9-trien-2-one;3-cyclopropylpentan-2-one;ethane;(3Z)-4-ethyl-3-ethylidenehexan-2-one;3-(1-methylcyclohexyl)hexan-2-one;4-methylhexan-2-one;propane is C/C=C(\C(C)=O)C(CC)CC.C=C/C=C\C=C/C(C)C(CCCC)C(C)=O.CC.CC.CC.CC.CC.CCC.CCC(C(C)=O)C1CC1.CCC(C)CC(C)=O.CCCC(C(C)=O)C1(C)CCCCC1.
What is the InChIKey of (5Z,7Z)-3-butyl-4-methyldeca-5,7,9-trien-2-one;3-cyclopropylpentan-2-one;ethane;(3Z)-4-ethyl-3-ethylidenehexan-2-one;3-(1-methylcyclohexyl)hexan-2-one;4-methylhexan-2-one;propane?
The InChIKey is SHSFLCZZPFZBCO-UNGHAVQZSA-N. The full InChI is InChI=1S/C15H24O.C13H24O.C10H18O.C8H14O.C7H14O.C3H8.5C2H6/c1-5-7-9-10-11-13(3)15(14(4)16)12-8-6-2;1-4-8-12(11(2)14)13(3)9-6-5-7-10-13;1-5-9(6-2)10(7-3)8(4)11;1-3-8(6(2)9)7-4-5-7;1-4-6(2)5-7(3)8;1-3-2;5*1-2/h5,7,9-11,13,15H,1,6,8,12H2,2-4H3;12H,4-10H2,1-3H3;7,9H,5-6H2,1-4H3;7-8H,3-5H2,1-2H3;6H,4-5H2,1-3H3;3H2,1-2H3;5*1-2H3/b9-7-,11-10-;;10-7+;;;;;;;;.
What are the key properties of (5Z,7Z)-3-butyl-4-methyldeca-5,7,9-trien-2-one;3-cyclopropylpentan-2-one;ethane;(3Z)-4-ethyl-3-ethylidenehexan-2-one;3-(1-methylcyclohexyl)hexan-2-one;4-methylhexan-2-one;propane?
(5Z,7Z)-3-butyl-4-methyldeca-5,7,9-trien-2-one;3-cyclopropylpentan-2-one;ethane;(3Z)-4-ethyl-3-ethylidenehexan-2-one;3-(1-methylcyclohexyl)hexan-2-one;4-methylhexan-2-one;propane has a molecular weight of 1005.78 g/mol, XLogP of 21.81, 22 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z,7Z)-3-butyl-4-methyldeca-5,7,9-trien-2-one;3-cyclopropylpentan-2-one;ethane;(3Z)-4-ethyl-3-ethylidenehexan-2-one;3-(1-methylcyclohexyl)hexan-2-one;4-methylhexan-2-one;propane is sourced from PubChem (CID 143354953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).