(3Z,5Z)-2,5-dimethylhepta-1,3,5-triene;ethane;methyl 3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-(propanoylamino)propanoate;2-methylpropane

C34H61NO4 — CID 143872564

IUPAC(3Z,5Z)-2,5-dimethylhepta-1,3,5-triene;ethane;methyl 3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-(propanoylamino)propanoate;2-methylpropane
SMILESC=C(C)/C=C\C(C)=C/C.CC.CC.CC(C)C.CCC(=O)NC(Cc1ccc(OC(C)(C)C)cc1)C(=O)OC
InChIInChI=1S/C17H25NO4.C9H14.C4H10.2C2H6/c1-6-15(19)18-14(16(20)21-5)11-12-7-9-13(10-8-12)22-17(2,3)4;1-5-9(4)7-6-8(2)3;1-4(2)3;2*1-2/h7-10,14H,6,11H2,1-5H3,(H,18,19);5-7H,2H2,1,3-4H3;4H,1-3H3;2*1-2H3/b;7-6-,9-5-;;;
InChIKeyZPSUMWYIKFGWLI-HANYWCJGSA-N
MW547.87 g/mol
LogP9.27
Rot. Bonds8

About (3Z,5Z)-2,5-dimethylhepta-1,3,5-triene;ethane;methyl 3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-(propanoylamino)propanoate;2-methylpropane

(3Z,5Z)-2,5-dimethylhepta-1,3,5-triene;ethane;methyl 3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-(propanoylamino)propanoate;2-methylpropane (PubChem CID 143872564) has the molecular formula C34H61NO4 and a molecular weight of 547.87 g/mol. Its IUPAC name is (3Z,5Z)-2,5-dimethylhepta-1,3,5-triene;ethane;methyl 3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-(propanoylamino)propanoate;2-methylpropane.

Molecular Properties

Compound Name(3Z,5Z)-2,5-dimethylhepta-1,3,5-triene;ethane;methyl 3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-(propanoylamino)propanoate;2-methylpropane
PubChem CID143872564
Molecular FormulaC34H61NO4
Molecular Weight547.87 g/mol
Exact Mass547.46
IUPAC Name(3Z,5Z)-2,5-dimethylhepta-1,3,5-triene;ethane;methyl 3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-(propanoylamino)propanoate;2-methylpropane
SMILESC=C(C)/C=C\C(C)=C/C.CC.CC.CC(C)C.CCC(=O)NC(Cc1ccc(OC(C)(C)C)cc1)C(=O)OC
InChIInChI=1S/C17H25NO4.C9H14.C4H10.2C2H6/c1-6-15(19)18-14(16(20)21-5)11-12-7-9-13(10-8-12)22-17(2,3)4;1-5-9(4)7-6-8(2)3;1-4(2)3;2*1-2/h7-10,14H,6,11H2,1-5H3,(H,18,19);5-7H,2H2,1,3-4H3;4H,1-3H3;2*1-2H3/b;7-6-,9-5-;;;
InChIKeyZPSUMWYIKFGWLI-HANYWCJGSA-N
XLogP9.27
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.87
LogP ≤ 59.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3Z,5Z)-2,5-dimethylhepta-1,3,5-triene;ethane;methyl 3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-(propanoylamino)propanoate;2-methylpropane with MolForge

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Related Compounds

ethane;methyl 2-formamido-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate
CID 143275907
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CID 11762490
oxalic acid;prop-2-enyl (2S)-2-(hydroxyamino)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate
CID 46867573
(2S)-2-(ethoxycarbonylamino)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid
CID 142706583
methyl 2-[[2-(cyclopropanecarbonylamino)acetyl]amino]-3-[4-(trifluoromethoxy)phenyl]propanoate
CID 166250259
methyl 2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]heptanoate
CID 91156826
2-(methoxycarbonylamino)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid
CID 174445019
methyl (2S)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]propanoate
CID 59254422
methyl (2S)-2-acetamido-3-(4-methoxyphenyl)propanoate
CID 6950955
methyl 2-(4,6-dimethyldodeca-2,4-dienoylamino)-3-(4-hydroxyphenyl)propanoate
CID 72772561
methyl (2S)-2-(hydroxyamino)-3-(4-methoxyphenyl)propanoate
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CID 175334706

Frequently Asked Questions

What is the IUPAC name of (3Z,5Z)-2,5-dimethylhepta-1,3,5-triene;ethane;methyl 3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-(propanoylamino)propanoate;2-methylpropane?
The IUPAC name of (3Z,5Z)-2,5-dimethylhepta-1,3,5-triene;ethane;methyl 3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-(propanoylamino)propanoate;2-methylpropane (CID 143872564) is (3Z,5Z)-2,5-dimethylhepta-1,3,5-triene;ethane;methyl 3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-(propanoylamino)propanoate;2-methylpropane.
What is the SMILES notation for (3Z,5Z)-2,5-dimethylhepta-1,3,5-triene;ethane;methyl 3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-(propanoylamino)propanoate;2-methylpropane?
The canonical SMILES for (3Z,5Z)-2,5-dimethylhepta-1,3,5-triene;ethane;methyl 3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-(propanoylamino)propanoate;2-methylpropane is C=C(C)/C=C\C(C)=C/C.CC.CC.CC(C)C.CCC(=O)NC(Cc1ccc(OC(C)(C)C)cc1)C(=O)OC.
What is the InChIKey of (3Z,5Z)-2,5-dimethylhepta-1,3,5-triene;ethane;methyl 3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-(propanoylamino)propanoate;2-methylpropane?
The InChIKey is ZPSUMWYIKFGWLI-HANYWCJGSA-N. The full InChI is InChI=1S/C17H25NO4.C9H14.C4H10.2C2H6/c1-6-15(19)18-14(16(20)21-5)11-12-7-9-13(10-8-12)22-17(2,3)4;1-5-9(4)7-6-8(2)3;1-4(2)3;2*1-2/h7-10,14H,6,11H2,1-5H3,(H,18,19);5-7H,2H2,1,3-4H3;4H,1-3H3;2*1-2H3/b;7-6-,9-5-;;;.
What are the key properties of (3Z,5Z)-2,5-dimethylhepta-1,3,5-triene;ethane;methyl 3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-(propanoylamino)propanoate;2-methylpropane?
(3Z,5Z)-2,5-dimethylhepta-1,3,5-triene;ethane;methyl 3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-(propanoylamino)propanoate;2-methylpropane has a molecular weight of 547.87 g/mol, XLogP of 9.27, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5Z)-2,5-dimethylhepta-1,3,5-triene;ethane;methyl 3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-(propanoylamino)propanoate;2-methylpropane is sourced from PubChem (CID 143872564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).