acetylene;butane;decane;ethane;ethylcyclopropane;(4Z,6Z)-2-methyl-4-prop-1-en-2-ylocta-1,4,6-triene;(2E,7Z)-3,6,9-trimethyltrideca-2,7-diene

C55H110 — CID 144513908

IUPACacetylene;butane;decane;ethane;ethylcyclopropane;(4Z,6Z)-2-methyl-4-prop-1-en-2-ylocta-1,4,6-triene;(2E,7Z)-3,6,9-trimethyltrideca-2,7-diene
SMILESC#C.C/C=C(\C)CCC(C)/C=C\C(C)CCCC.C=C(C)C/C(=C/C=C\C)C(=C)C.CC.CC.CC.CCC1CC1.CCCC.CCCCCCCCCC
InChIInChI=1S/C16H30.C12H18.C10H22.C5H10.C4H10.3C2H6.C2H2/c1-6-8-9-15(4)12-13-16(5)11-10-14(3)7-2;1-6-7-8-12(11(4)5)9-10(2)3;1-3-5-7-9-10-8-6-4-2;1-2-5-3-4-5;1-3-4-2;4*1-2/h7,12-13,15-16H,6,8-11H2,1-5H3;6-8H,2,4,9H2,1,3,5H3;3-10H2,1-2H3;5H,2-4H2,1H3;3-4H2,1-2H3;3*1-2H3;1-2H/b13-12-,14-7+;7-6-,12-8-;;;;;;;
InChIKeyDEWUPGOTHFTVAH-KXGBNMHLSA-N
MW771.48 g/mol
LogP20.87
Rot. Bonds21

About acetylene;butane;decane;ethane;ethylcyclopropane;(4Z,6Z)-2-methyl-4-prop-1-en-2-ylocta-1,4,6-triene;(2E,7Z)-3,6,9-trimethyltrideca-2,7-diene

acetylene;butane;decane;ethane;ethylcyclopropane;(4Z,6Z)-2-methyl-4-prop-1-en-2-ylocta-1,4,6-triene;(2E,7Z)-3,6,9-trimethyltrideca-2,7-diene (PubChem CID 144513908) has the molecular formula C55H110 and a molecular weight of 771.48 g/mol. Its IUPAC name is acetylene;butane;decane;ethane;ethylcyclopropane;(4Z,6Z)-2-methyl-4-prop-1-en-2-ylocta-1,4,6-triene;(2E,7Z)-3,6,9-trimethyltrideca-2,7-diene.

Molecular Properties

Compound Nameacetylene;butane;decane;ethane;ethylcyclopropane;(4Z,6Z)-2-methyl-4-prop-1-en-2-ylocta-1,4,6-triene;(2E,7Z)-3,6,9-trimethyltrideca-2,7-diene
PubChem CID144513908
Molecular FormulaC55H110
Molecular Weight771.48 g/mol
Exact Mass770.86
IUPAC Nameacetylene;butane;decane;ethane;ethylcyclopropane;(4Z,6Z)-2-methyl-4-prop-1-en-2-ylocta-1,4,6-triene;(2E,7Z)-3,6,9-trimethyltrideca-2,7-diene
SMILESC#C.C/C=C(\C)CCC(C)/C=C\C(C)CCCC.C=C(C)C/C(=C/C=C\C)C(=C)C.CC.CC.CC.CCC1CC1.CCCC.CCCCCCCCCC
InChIInChI=1S/C16H30.C12H18.C10H22.C5H10.C4H10.3C2H6.C2H2/c1-6-8-9-15(4)12-13-16(5)11-10-14(3)7-2;1-6-7-8-12(11(4)5)9-10(2)3;1-3-5-7-9-10-8-6-4-2;1-2-5-3-4-5;1-3-4-2;4*1-2/h7,12-13,15-16H,6,8-11H2,1-5H3;6-8H,2,4,9H2,1,3,5H3;3-10H2,1-2H3;5H,2-4H2,1H3;3-4H2,1-2H3;3*1-2H3;1-2H/b13-12-,14-7+;7-6-,12-8-;;;;;;;
InChIKeyDEWUPGOTHFTVAH-KXGBNMHLSA-N
XLogP20.87
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds21
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500771.48
LogP ≤ 520.87
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze acetylene;butane;decane;ethane;ethylcyclopropane;(4Z,6Z)-2-methyl-4-prop-1-en-2-ylocta-1,4,6-triene;(2E,7Z)-3,6,9-trimethyltrideca-2,7-diene with MolForge

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Related Compounds

(2Z,4Z)-7-methyl-5-prop-1-en-2-ylnona-2,4-diene
CID 145116686
(3E)-2,5-dimethylnona-1,3-diene
CID 14899752
(2E,4E)-5-methyldodeca-2,4-diene
CID 143978306
(E)-3,8-dimethyl-11-(4-methylpent-4-enyl)nonadec-9-ene
CID 143234953
(E)-4-methylicos-2-ene
CID 166512402
4-methyloct-2-ene
CID 528286
(2Z,4Z)-5-methyl-6-methylidenedodeca-2,4-diene
CID 143693858
(2E,4E)-5-methyldeca-2,4-diene
CID 14899750
3,7,8-trimethylhenicos-2-ene
CID 141187022
3,7,8-trimethyloctadec-2-ene
CID 141187025
5,6-dimethyldeca-2,4-diene
CID 91470784
(2Z,4E)-5,9-dimethyldodeca-2,4-diene
CID 143714794

Frequently Asked Questions

What is the IUPAC name of acetylene;butane;decane;ethane;ethylcyclopropane;(4Z,6Z)-2-methyl-4-prop-1-en-2-ylocta-1,4,6-triene;(2E,7Z)-3,6,9-trimethyltrideca-2,7-diene?
The IUPAC name of acetylene;butane;decane;ethane;ethylcyclopropane;(4Z,6Z)-2-methyl-4-prop-1-en-2-ylocta-1,4,6-triene;(2E,7Z)-3,6,9-trimethyltrideca-2,7-diene (CID 144513908) is acetylene;butane;decane;ethane;ethylcyclopropane;(4Z,6Z)-2-methyl-4-prop-1-en-2-ylocta-1,4,6-triene;(2E,7Z)-3,6,9-trimethyltrideca-2,7-diene.
What is the SMILES notation for acetylene;butane;decane;ethane;ethylcyclopropane;(4Z,6Z)-2-methyl-4-prop-1-en-2-ylocta-1,4,6-triene;(2E,7Z)-3,6,9-trimethyltrideca-2,7-diene?
The canonical SMILES for acetylene;butane;decane;ethane;ethylcyclopropane;(4Z,6Z)-2-methyl-4-prop-1-en-2-ylocta-1,4,6-triene;(2E,7Z)-3,6,9-trimethyltrideca-2,7-diene is C#C.C/C=C(\C)CCC(C)/C=C\C(C)CCCC.C=C(C)C/C(=C/C=C\C)C(=C)C.CC.CC.CC.CCC1CC1.CCCC.CCCCCCCCCC.
What is the InChIKey of acetylene;butane;decane;ethane;ethylcyclopropane;(4Z,6Z)-2-methyl-4-prop-1-en-2-ylocta-1,4,6-triene;(2E,7Z)-3,6,9-trimethyltrideca-2,7-diene?
The InChIKey is DEWUPGOTHFTVAH-KXGBNMHLSA-N. The full InChI is InChI=1S/C16H30.C12H18.C10H22.C5H10.C4H10.3C2H6.C2H2/c1-6-8-9-15(4)12-13-16(5)11-10-14(3)7-2;1-6-7-8-12(11(4)5)9-10(2)3;1-3-5-7-9-10-8-6-4-2;1-2-5-3-4-5;1-3-4-2;4*1-2/h7,12-13,15-16H,6,8-11H2,1-5H3;6-8H,2,4,9H2,1,3,5H3;3-10H2,1-2H3;5H,2-4H2,1H3;3-4H2,1-2H3;3*1-2H3;1-2H/b13-12-,14-7+;7-6-,12-8-;;;;;;;.
What are the key properties of acetylene;butane;decane;ethane;ethylcyclopropane;(4Z,6Z)-2-methyl-4-prop-1-en-2-ylocta-1,4,6-triene;(2E,7Z)-3,6,9-trimethyltrideca-2,7-diene?
acetylene;butane;decane;ethane;ethylcyclopropane;(4Z,6Z)-2-methyl-4-prop-1-en-2-ylocta-1,4,6-triene;(2E,7Z)-3,6,9-trimethyltrideca-2,7-diene has a molecular weight of 771.48 g/mol, XLogP of 20.87, 21 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;butane;decane;ethane;ethylcyclopropane;(4Z,6Z)-2-methyl-4-prop-1-en-2-ylocta-1,4,6-triene;(2E,7Z)-3,6,9-trimethyltrideca-2,7-diene is sourced from PubChem (CID 144513908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).