ethane;[(4Z)-4-ethenyl-2-methylhepta-4,6-dien-2-yl] (2Z,4Z)-2-ethenyl-3-formylhexa-2,4-dienoate;N-methyl-N-propylpropan-1-amine

C28H47NO3 — CID 142171339

IUPACethane;[(4Z)-4-ethenyl-2-methylhepta-4,6-dien-2-yl] (2Z,4Z)-2-ethenyl-3-formylhexa-2,4-dienoate;N-methyl-N-propylpropan-1-amine
SMILESC=C/C=C(\C=C)CC(C)(C)OC(=O)/C(C=C)=C(C=O)/C=C\C.CC.CCCN(C)CCC
InChIInChI=1S/C19H24O3.C7H17N.C2H6/c1-7-11-15(9-3)13-19(5,6)22-18(21)17(10-4)16(14-20)12-8-2;1-4-6-8(3)7-5-2;1-2/h7-12,14H,1,3-4,13H2,2,5-6H3;4-7H2,1-3H3;1-2H3/b12-8-,15-11+,17-16-;;
InChIKeyQWVJUCIQYKYWRV-JBHGOTIKSA-N
MW445.69 g/mol
LogP7.02
Rot. Bonds13

About ethane;[(4Z)-4-ethenyl-2-methylhepta-4,6-dien-2-yl] (2Z,4Z)-2-ethenyl-3-formylhexa-2,4-dienoate;N-methyl-N-propylpropan-1-amine

ethane;[(4Z)-4-ethenyl-2-methylhepta-4,6-dien-2-yl] (2Z,4Z)-2-ethenyl-3-formylhexa-2,4-dienoate;N-methyl-N-propylpropan-1-amine (PubChem CID 142171339) has the molecular formula C28H47NO3 and a molecular weight of 445.69 g/mol. Its IUPAC name is ethane;[(4Z)-4-ethenyl-2-methylhepta-4,6-dien-2-yl] (2Z,4Z)-2-ethenyl-3-formylhexa-2,4-dienoate;N-methyl-N-propylpropan-1-amine.

Molecular Properties

Compound Nameethane;[(4Z)-4-ethenyl-2-methylhepta-4,6-dien-2-yl] (2Z,4Z)-2-ethenyl-3-formylhexa-2,4-dienoate;N-methyl-N-propylpropan-1-amine
PubChem CID142171339
Molecular FormulaC28H47NO3
Molecular Weight445.69 g/mol
Exact Mass445.36
IUPAC Nameethane;[(4Z)-4-ethenyl-2-methylhepta-4,6-dien-2-yl] (2Z,4Z)-2-ethenyl-3-formylhexa-2,4-dienoate;N-methyl-N-propylpropan-1-amine
SMILESC=C/C=C(\C=C)CC(C)(C)OC(=O)/C(C=C)=C(C=O)/C=C\C.CC.CCCN(C)CCC
InChIInChI=1S/C19H24O3.C7H17N.C2H6/c1-7-11-15(9-3)13-19(5,6)22-18(21)17(10-4)16(14-20)12-8-2;1-4-6-8(3)7-5-2;1-2/h7-12,14H,1,3-4,13H2,2,5-6H3;4-7H2,1-3H3;1-2H3/b12-8-,15-11+,17-16-;;
InChIKeyQWVJUCIQYKYWRV-JBHGOTIKSA-N
XLogP7.02
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.69
LogP ≤ 57.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethane;[(4Z)-4-ethenyl-2-methylhepta-4,6-dien-2-yl] (2Z,4Z)-2-ethenyl-3-formylhexa-2,4-dienoate;N-methyl-N-propylpropan-1-amine with MolForge

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Related Compounds

(2E)-2-ethenyl-N-methyl-N-propylpenta-2,4-dien-1-amine
CID 143803419
ethane;(3Z)-4-[(Z)-prop-1-enyl]octa-1,3-diene
CID 142022123
ethane;(3E,5Z)-N-ethyl-N-propylhepta-1,3,5-trien-4-amine
CID 178019036
(3E,7Z,9Z)-7-ethenyl-5,5-dimethyl-4-[(Z)-prop-1-enyl]undeca-1,3,7,9-tetraene
CID 143216884
[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienyl] 2,2-dimethylpentanoate
CID 167457849
(3Z,8E)-4-ethenyl-6,6-dimethyldeca-1,3,8-triene
CID 142088084
ethane;2-[ethyl-[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]amino]acetic acid
CID 143432503
tert-butyl N-[(3Z)-3-ethenylhexa-3,5-dienyl]carbamate;ethane
CID 177159912
ethane;N-[(2E,4Z)-2-ethenylhexa-2,4-dienyl]-N'-[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]ethane-1,2-diamine
CID 144617318
[methyl(propyl)amino]methyl prop-2-enoate
CID 91333116
(Z)-3-ethenyl-4-oxo-2-[(Z)-prop-1-enyl]hex-2-enoic acid
CID 168936695
(E)-N,N-dipropylbut-2-enamide
CID 21329403

Frequently Asked Questions

What is the IUPAC name of ethane;[(4Z)-4-ethenyl-2-methylhepta-4,6-dien-2-yl] (2Z,4Z)-2-ethenyl-3-formylhexa-2,4-dienoate;N-methyl-N-propylpropan-1-amine?
The IUPAC name of ethane;[(4Z)-4-ethenyl-2-methylhepta-4,6-dien-2-yl] (2Z,4Z)-2-ethenyl-3-formylhexa-2,4-dienoate;N-methyl-N-propylpropan-1-amine (CID 142171339) is ethane;[(4Z)-4-ethenyl-2-methylhepta-4,6-dien-2-yl] (2Z,4Z)-2-ethenyl-3-formylhexa-2,4-dienoate;N-methyl-N-propylpropan-1-amine.
What is the SMILES notation for ethane;[(4Z)-4-ethenyl-2-methylhepta-4,6-dien-2-yl] (2Z,4Z)-2-ethenyl-3-formylhexa-2,4-dienoate;N-methyl-N-propylpropan-1-amine?
The canonical SMILES for ethane;[(4Z)-4-ethenyl-2-methylhepta-4,6-dien-2-yl] (2Z,4Z)-2-ethenyl-3-formylhexa-2,4-dienoate;N-methyl-N-propylpropan-1-amine is C=C/C=C(\C=C)CC(C)(C)OC(=O)/C(C=C)=C(C=O)/C=C\C.CC.CCCN(C)CCC.
What is the InChIKey of ethane;[(4Z)-4-ethenyl-2-methylhepta-4,6-dien-2-yl] (2Z,4Z)-2-ethenyl-3-formylhexa-2,4-dienoate;N-methyl-N-propylpropan-1-amine?
The InChIKey is QWVJUCIQYKYWRV-JBHGOTIKSA-N. The full InChI is InChI=1S/C19H24O3.C7H17N.C2H6/c1-7-11-15(9-3)13-19(5,6)22-18(21)17(10-4)16(14-20)12-8-2;1-4-6-8(3)7-5-2;1-2/h7-12,14H,1,3-4,13H2,2,5-6H3;4-7H2,1-3H3;1-2H3/b12-8-,15-11+,17-16-;;.
What are the key properties of ethane;[(4Z)-4-ethenyl-2-methylhepta-4,6-dien-2-yl] (2Z,4Z)-2-ethenyl-3-formylhexa-2,4-dienoate;N-methyl-N-propylpropan-1-amine?
ethane;[(4Z)-4-ethenyl-2-methylhepta-4,6-dien-2-yl] (2Z,4Z)-2-ethenyl-3-formylhexa-2,4-dienoate;N-methyl-N-propylpropan-1-amine has a molecular weight of 445.69 g/mol, XLogP of 7.02, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;[(4Z)-4-ethenyl-2-methylhepta-4,6-dien-2-yl] (2Z,4Z)-2-ethenyl-3-formylhexa-2,4-dienoate;N-methyl-N-propylpropan-1-amine is sourced from PubChem (CID 142171339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).