butane;methyl (E)-2-[[(E,3Z)-3-ethylidene-5,6,6-trimethylhept-4-en-2-ylidene]amino]pent-2-enoate

C22H39NO2 — CID 176970758

IUPACbutane;methyl (E)-2-[[(E,3Z)-3-ethylidene-5,6,6-trimethylhept-4-en-2-ylidene]amino]pent-2-enoate
SMILESC/C=C(/C=C(\C)C(C)(C)C)C(\C)=N\C(=C\CC)C(=O)OC.CCCC
InChIInChI=1S/C18H29NO2.C4H10/c1-9-11-16(17(20)21-8)19-14(4)15(10-2)12-13(3)18(5,6)7;1-3-4-2/h10-12H,9H2,1-8H3;3-4H2,1-2H3/b13-12+,15-10-,16-11+,19-14+;
InChIKeyODWPRWWYPMLVSR-FFDNSTFOSA-N
MW349.56 g/mol
LogP6.66
Rot. Bonds6

About butane;methyl (E)-2-[[(E,3Z)-3-ethylidene-5,6,6-trimethylhept-4-en-2-ylidene]amino]pent-2-enoate

butane;methyl (E)-2-[[(E,3Z)-3-ethylidene-5,6,6-trimethylhept-4-en-2-ylidene]amino]pent-2-enoate (PubChem CID 176970758) has the molecular formula C22H39NO2 and a molecular weight of 349.56 g/mol. Its IUPAC name is butane;methyl (E)-2-[[(E,3Z)-3-ethylidene-5,6,6-trimethylhept-4-en-2-ylidene]amino]pent-2-enoate.

Molecular Properties

Compound Namebutane;methyl (E)-2-[[(E,3Z)-3-ethylidene-5,6,6-trimethylhept-4-en-2-ylidene]amino]pent-2-enoate
PubChem CID176970758
Molecular FormulaC22H39NO2
Molecular Weight349.56 g/mol
Exact Mass349.30
IUPAC Namebutane;methyl (E)-2-[[(E,3Z)-3-ethylidene-5,6,6-trimethylhept-4-en-2-ylidene]amino]pent-2-enoate
SMILESC/C=C(/C=C(\C)C(C)(C)C)C(\C)=N\C(=C\CC)C(=O)OC.CCCC
InChIInChI=1S/C18H29NO2.C4H10/c1-9-11-16(17(20)21-8)19-14(4)15(10-2)12-13(3)18(5,6)7;1-3-4-2/h10-12H,9H2,1-8H3;3-4H2,1-2H3/b13-12+,15-10-,16-11+,19-14+;
InChIKeyODWPRWWYPMLVSR-FFDNSTFOSA-N
XLogP6.66
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.56
LogP ≤ 56.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

methyl 2-(tert-butylamino)pent-2-enoate
CID 174833701
ethyl 2-ethylidene-4-methoxypent-3-enoate
CID 123724033
methyl 4-(tert-butylamino)-2-ethylbut-2-enoate
CID 103235173
ethyl 2-tert-butylpent-2-enoate
CID 174841205
ethane;methyl (E)-2-ethenylpent-2-enoate
CID 142289174
(Z)-2-(1-aminoethylideneamino)pent-2-enoic acid
CID 139576680
N'-[(Z)-hex-2-en-2-yl]-2,2-dimethylpropanimidamide
CID 126735392
methyl 4-(tert-butylamino)-2-methylbut-2-enoate
CID 103728179
methyl (E)-2-methylhex-2-enoate
CID 5364816
methyl (E)-2-propan-2-ylpent-2-enoate
CID 10441923
ethyl 6-(tert-butylamino)-2-methylhex-2-enoate
CID 91118439
1-O-methyl 4-O-propyl 2-methylbut-2-enedioate
CID 175490226

Frequently Asked Questions

What is the IUPAC name of butane;methyl (E)-2-[[(E,3Z)-3-ethylidene-5,6,6-trimethylhept-4-en-2-ylidene]amino]pent-2-enoate?
The IUPAC name of butane;methyl (E)-2-[[(E,3Z)-3-ethylidene-5,6,6-trimethylhept-4-en-2-ylidene]amino]pent-2-enoate (CID 176970758) is butane;methyl (E)-2-[[(E,3Z)-3-ethylidene-5,6,6-trimethylhept-4-en-2-ylidene]amino]pent-2-enoate.
What is the SMILES notation for butane;methyl (E)-2-[[(E,3Z)-3-ethylidene-5,6,6-trimethylhept-4-en-2-ylidene]amino]pent-2-enoate?
The canonical SMILES for butane;methyl (E)-2-[[(E,3Z)-3-ethylidene-5,6,6-trimethylhept-4-en-2-ylidene]amino]pent-2-enoate is C/C=C(/C=C(\C)C(C)(C)C)C(\C)=N\C(=C\CC)C(=O)OC.CCCC.
What is the InChIKey of butane;methyl (E)-2-[[(E,3Z)-3-ethylidene-5,6,6-trimethylhept-4-en-2-ylidene]amino]pent-2-enoate?
The InChIKey is ODWPRWWYPMLVSR-FFDNSTFOSA-N. The full InChI is InChI=1S/C18H29NO2.C4H10/c1-9-11-16(17(20)21-8)19-14(4)15(10-2)12-13(3)18(5,6)7;1-3-4-2/h10-12H,9H2,1-8H3;3-4H2,1-2H3/b13-12+,15-10-,16-11+,19-14+;.
What are the key properties of butane;methyl (E)-2-[[(E,3Z)-3-ethylidene-5,6,6-trimethylhept-4-en-2-ylidene]amino]pent-2-enoate?
butane;methyl (E)-2-[[(E,3Z)-3-ethylidene-5,6,6-trimethylhept-4-en-2-ylidene]amino]pent-2-enoate has a molecular weight of 349.56 g/mol, XLogP of 6.66, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butane;methyl (E)-2-[[(E,3Z)-3-ethylidene-5,6,6-trimethylhept-4-en-2-ylidene]amino]pent-2-enoate is sourced from PubChem (CID 176970758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).