butanoic acid;(E)-but-2-ene;decane;ethane;1-ethoxyethanol;methylcyclopentane;methyl (E)-hept-5-enoate;2-methylhexane

C47H102O6 — CID 144819687

IUPACbutanoic acid;(E)-but-2-ene;decane;ethane;1-ethoxyethanol;methylcyclopentane;methyl (E)-hept-5-enoate;2-methylhexane
SMILESC/C=C/C.C/C=C/CCCC(=O)OC.CC.CC.CC1CCCC1.CCCC(=O)O.CCCCC(C)C.CCCCCCCCCC.CCOC(C)O
InChIInChI=1S/C10H22.C8H14O2.C7H16.C6H12.C4H10O2.C4H8O2.C4H8.2C2H6/c1-3-5-7-9-10-8-6-4-2;1-3-4-5-6-7-8(9)10-2;1-4-5-6-7(2)3;1-6-4-2-3-5-6;1-3-6-4(2)5;1-2-3-4(5)6;1-3-4-2;2*1-2/h3-10H2,1-2H3;3-4H,5-7H2,1-2H3;7H,4-6H2,1-3H3;6H,2-5H2,1H3;4-5H,3H2,1-2H3;2-3H2,1H3,(H,5,6);3-4H,1-2H3;2*1-2H3/b;4-3+;;;;;4-3+;;
InChIKeyLJRBRZHAULQJMD-OQYMCPKFSA-N
MW763.33 g/mol
LogP15.95
Rot. Bonds18

About butanoic acid;(E)-but-2-ene;decane;ethane;1-ethoxyethanol;methylcyclopentane;methyl (E)-hept-5-enoate;2-methylhexane

butanoic acid;(E)-but-2-ene;decane;ethane;1-ethoxyethanol;methylcyclopentane;methyl (E)-hept-5-enoate;2-methylhexane (PubChem CID 144819687) has the molecular formula C47H102O6 and a molecular weight of 763.33 g/mol. Its IUPAC name is butanoic acid;(E)-but-2-ene;decane;ethane;1-ethoxyethanol;methylcyclopentane;methyl (E)-hept-5-enoate;2-methylhexane.

Molecular Properties

Compound Namebutanoic acid;(E)-but-2-ene;decane;ethane;1-ethoxyethanol;methylcyclopentane;methyl (E)-hept-5-enoate;2-methylhexane
PubChem CID144819687
Molecular FormulaC47H102O6
Molecular Weight763.33 g/mol
Exact Mass762.77
IUPAC Namebutanoic acid;(E)-but-2-ene;decane;ethane;1-ethoxyethanol;methylcyclopentane;methyl (E)-hept-5-enoate;2-methylhexane
SMILESC/C=C/C.C/C=C/CCCC(=O)OC.CC.CC.CC1CCCC1.CCCC(=O)O.CCCCC(C)C.CCCCCCCCCC.CCOC(C)O
InChIInChI=1S/C10H22.C8H14O2.C7H16.C6H12.C4H10O2.C4H8O2.C4H8.2C2H6/c1-3-5-7-9-10-8-6-4-2;1-3-4-5-6-7-8(9)10-2;1-4-5-6-7(2)3;1-6-4-2-3-5-6;1-3-6-4(2)5;1-2-3-4(5)6;1-3-4-2;2*1-2/h3-10H2,1-2H3;3-4H,5-7H2,1-2H3;7H,4-6H2,1-3H3;6H,2-5H2,1H3;4-5H,3H2,1-2H3;2-3H2,1H3,(H,5,6);3-4H,1-2H3;2*1-2H3/b;4-3+;;;;;4-3+;;
InChIKeyLJRBRZHAULQJMD-OQYMCPKFSA-N
XLogP15.95
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500763.33
LogP ≤ 515.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze butanoic acid;(E)-but-2-ene;decane;ethane;1-ethoxyethanol;methylcyclopentane;methyl (E)-hept-5-enoate;2-methylhexane with MolForge

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Launch Full Analysis

Related Compounds

[1-hydroxy-3-methyl-8-[(1R,2R)-2-oct-1-enyl-5-oxocyclopentyl]-2-oxooct-6-enyl] acetate
CID 53782474
[1-hydroxy-8-[(1R,2R)-2-oct-1-enyl-5-oxocyclopentyl]-2-oxooct-6-enyl] acetate
CID 54453643
[(Z)-4-methyl-13-[(Z,4S)-4-methyl-13-oxotetradec-8-enoxy]-13-oxotridec-8-enyl] (Z,10S)-13-hydroxy-10-methyltridec-5-enoate
CID 59889892
[2-[4,4-bis(2-propylpentoxy)butanoyloxymethyl]-3-hydroxypropyl] (9Z,12Z)-octadeca-9,12-dienoate
CID 118165817
[2-[6,6-bis(2-propylpentoxy)hexanoyloxymethyl]-3-hydroxypropyl] (9Z,12Z)-octadeca-9,12-dienoate
CID 118178574
1-(2-propylpentanoyloxy)ethyl (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate
CID 121310955
[2-[6,6-Bis(2-propylpentoxy)hexanoyloxymethyl]-3-hydroxypropyl] octadeca-9,12-dienoate
CID 123679907
5-Hydroxy-4-(5,5,7,7-tetramethylnon-2-enyl)oxolan-2-one
CID 123747050
1,2-dihydroxypropyl (E)-2-propan-2-yltridec-5-enoate
CID 140484866
(1,5-dihydroxy-3-methylpentyl) (9Z,12Z)-octadeca-9,12-dienoate
CID 140562102
(1-hydroxy-3-methylbutyl) (Z)-octadec-9-enoate
CID 141489905
(Z)-hept-5-enoic acid;methanol;[(E)-non-1-enyl]cyclopentane
CID 141905515

Frequently Asked Questions

What is the IUPAC name of butanoic acid;(E)-but-2-ene;decane;ethane;1-ethoxyethanol;methylcyclopentane;methyl (E)-hept-5-enoate;2-methylhexane?
The IUPAC name of butanoic acid;(E)-but-2-ene;decane;ethane;1-ethoxyethanol;methylcyclopentane;methyl (E)-hept-5-enoate;2-methylhexane (CID 144819687) is butanoic acid;(E)-but-2-ene;decane;ethane;1-ethoxyethanol;methylcyclopentane;methyl (E)-hept-5-enoate;2-methylhexane.
What is the SMILES notation for butanoic acid;(E)-but-2-ene;decane;ethane;1-ethoxyethanol;methylcyclopentane;methyl (E)-hept-5-enoate;2-methylhexane?
The canonical SMILES for butanoic acid;(E)-but-2-ene;decane;ethane;1-ethoxyethanol;methylcyclopentane;methyl (E)-hept-5-enoate;2-methylhexane is C/C=C/C.C/C=C/CCCC(=O)OC.CC.CC.CC1CCCC1.CCCC(=O)O.CCCCC(C)C.CCCCCCCCCC.CCOC(C)O.
What is the InChIKey of butanoic acid;(E)-but-2-ene;decane;ethane;1-ethoxyethanol;methylcyclopentane;methyl (E)-hept-5-enoate;2-methylhexane?
The InChIKey is LJRBRZHAULQJMD-OQYMCPKFSA-N. The full InChI is InChI=1S/C10H22.C8H14O2.C7H16.C6H12.C4H10O2.C4H8O2.C4H8.2C2H6/c1-3-5-7-9-10-8-6-4-2;1-3-4-5-6-7-8(9)10-2;1-4-5-6-7(2)3;1-6-4-2-3-5-6;1-3-6-4(2)5;1-2-3-4(5)6;1-3-4-2;2*1-2/h3-10H2,1-2H3;3-4H,5-7H2,1-2H3;7H,4-6H2,1-3H3;6H,2-5H2,1H3;4-5H,3H2,1-2H3;2-3H2,1H3,(H,5,6);3-4H,1-2H3;2*1-2H3/b;4-3+;;;;;4-3+;;.
What are the key properties of butanoic acid;(E)-but-2-ene;decane;ethane;1-ethoxyethanol;methylcyclopentane;methyl (E)-hept-5-enoate;2-methylhexane?
butanoic acid;(E)-but-2-ene;decane;ethane;1-ethoxyethanol;methylcyclopentane;methyl (E)-hept-5-enoate;2-methylhexane has a molecular weight of 763.33 g/mol, XLogP of 15.95, 18 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butanoic acid;(E)-but-2-ene;decane;ethane;1-ethoxyethanol;methylcyclopentane;methyl (E)-hept-5-enoate;2-methylhexane is sourced from PubChem (CID 144819687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).