ethane;(4Z,5Z)-4-ethylidene-2-[(2-methylpropan-2-yl)oxycarbonylamino]octa-5,7-dienoic acid

C19H35NO4 — CID 143072662

IUPACethane;(4Z,5Z)-4-ethylidene-2-[(2-methylpropan-2-yl)oxycarbonylamino]octa-5,7-dienoic acid
SMILESC=C/C=C\C(=C/C)CC(NC(=O)OC(C)(C)C)C(=O)O.CC.CC
InChIInChI=1S/C15H23NO4.2C2H6/c1-6-8-9-11(7-2)10-12(13(17)18)16-14(19)20-15(3,4)5;2*1-2/h6-9,12H,1,10H2,2-5H3,(H,16,19)(H,17,18);2*1-2H3/b9-8-,11-7+;;
InChIKeyRBQNFLPOTKSXIZ-YWYOFBRESA-N
MW341.49 g/mol
LogP5.10
Rot. Bonds6

About ethane;(4Z,5Z)-4-ethylidene-2-[(2-methylpropan-2-yl)oxycarbonylamino]octa-5,7-dienoic acid

ethane;(4Z,5Z)-4-ethylidene-2-[(2-methylpropan-2-yl)oxycarbonylamino]octa-5,7-dienoic acid (PubChem CID 143072662) has the molecular formula C19H35NO4 and a molecular weight of 341.49 g/mol. Its IUPAC name is ethane;(4Z,5Z)-4-ethylidene-2-[(2-methylpropan-2-yl)oxycarbonylamino]octa-5,7-dienoic acid.

Molecular Properties

Compound Nameethane;(4Z,5Z)-4-ethylidene-2-[(2-methylpropan-2-yl)oxycarbonylamino]octa-5,7-dienoic acid
PubChem CID143072662
Molecular FormulaC19H35NO4
Molecular Weight341.49 g/mol
Exact Mass341.26
IUPAC Nameethane;(4Z,5Z)-4-ethylidene-2-[(2-methylpropan-2-yl)oxycarbonylamino]octa-5,7-dienoic acid
SMILESC=C/C=C\C(=C/C)CC(NC(=O)OC(C)(C)C)C(=O)O.CC.CC
InChIInChI=1S/C15H23NO4.2C2H6/c1-6-8-9-11(7-2)10-12(13(17)18)16-14(19)20-15(3,4)5;2*1-2/h6-9,12H,1,10H2,2-5H3,(H,16,19)(H,17,18);2*1-2H3/b9-8-,11-7+;;
InChIKeyRBQNFLPOTKSXIZ-YWYOFBRESA-N
XLogP5.10
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.49
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethane;(4Z,5Z)-4-ethylidene-2-[(2-methylpropan-2-yl)oxycarbonylamino]octa-5,7-dienoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-prop-2-enoxybutanoic acid
CID 14779836
4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoic acid
CID 4712492
(2R,6E)-2-[(2-methylpropan-2-yl)oxycarbonylamino]nona-6,8-dienoic acid
CID 155904262
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentanoic acid;hydrochloride
CID 167732107
(2S)-4-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoic acid
CID 125449258
4-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid
CID 4104742
tert-butyl N-[(2S,4Z,5Z)-1-[1-benzofuran-5-ylmethyl(2-methylpropyl)amino]-4-ethylidene-1-oxoocta-5,7-dien-2-yl]carbamate
CID 145147487
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 2755934
(2S)-4-hydrazinyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid
CID 130706545
(2S)-4-[[(2S)-2-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid
CID 171378142
5,5-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoic acid
CID 90035082
5-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentanoic acid
CID 107507015

Frequently Asked Questions

What is the IUPAC name of ethane;(4Z,5Z)-4-ethylidene-2-[(2-methylpropan-2-yl)oxycarbonylamino]octa-5,7-dienoic acid?
The IUPAC name of ethane;(4Z,5Z)-4-ethylidene-2-[(2-methylpropan-2-yl)oxycarbonylamino]octa-5,7-dienoic acid (CID 143072662) is ethane;(4Z,5Z)-4-ethylidene-2-[(2-methylpropan-2-yl)oxycarbonylamino]octa-5,7-dienoic acid.
What is the SMILES notation for ethane;(4Z,5Z)-4-ethylidene-2-[(2-methylpropan-2-yl)oxycarbonylamino]octa-5,7-dienoic acid?
The canonical SMILES for ethane;(4Z,5Z)-4-ethylidene-2-[(2-methylpropan-2-yl)oxycarbonylamino]octa-5,7-dienoic acid is C=C/C=C\C(=C/C)CC(NC(=O)OC(C)(C)C)C(=O)O.CC.CC.
What is the InChIKey of ethane;(4Z,5Z)-4-ethylidene-2-[(2-methylpropan-2-yl)oxycarbonylamino]octa-5,7-dienoic acid?
The InChIKey is RBQNFLPOTKSXIZ-YWYOFBRESA-N. The full InChI is InChI=1S/C15H23NO4.2C2H6/c1-6-8-9-11(7-2)10-12(13(17)18)16-14(19)20-15(3,4)5;2*1-2/h6-9,12H,1,10H2,2-5H3,(H,16,19)(H,17,18);2*1-2H3/b9-8-,11-7+;;.
What are the key properties of ethane;(4Z,5Z)-4-ethylidene-2-[(2-methylpropan-2-yl)oxycarbonylamino]octa-5,7-dienoic acid?
ethane;(4Z,5Z)-4-ethylidene-2-[(2-methylpropan-2-yl)oxycarbonylamino]octa-5,7-dienoic acid has a molecular weight of 341.49 g/mol, XLogP of 5.10, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(4Z,5Z)-4-ethylidene-2-[(2-methylpropan-2-yl)oxycarbonylamino]octa-5,7-dienoic acid is sourced from PubChem (CID 143072662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).