(Z)-4-(hexylamino)-4-oxobut-2-enoic acid;lanthanum

C10H17LaNO3 — CID 174988746

IUPAC(Z)-4-(hexylamino)-4-oxobut-2-enoic acid;lanthanum
SMILESCCCCCCNC(=O)/C=C\C(=O)O.[La]
InChIInChI=1S/C10H17NO3.La/c1-2-3-4-5-8-11-9(12)6-7-10(13)14;/h6-7H,2-5,8H2,1H3,(H,11,12)(H,13,14);/b7-6-;
InChIKeyYFMRRSYXYGIQFV-NAFXZHHSSA-N
MW338.16 g/mol
LogP1.32
Rot. Bonds7

About (Z)-4-(hexylamino)-4-oxobut-2-enoic acid;lanthanum

(Z)-4-(hexylamino)-4-oxobut-2-enoic acid;lanthanum (PubChem CID 174988746) has the molecular formula C10H17LaNO3 and a molecular weight of 338.16 g/mol. Its IUPAC name is (Z)-4-(hexylamino)-4-oxobut-2-enoic acid;lanthanum.

Molecular Properties

Compound Name(Z)-4-(hexylamino)-4-oxobut-2-enoic acid;lanthanum
PubChem CID174988746
Molecular FormulaC10H17LaNO3
Molecular Weight338.16 g/mol
Exact Mass338.03
IUPAC Name(Z)-4-(hexylamino)-4-oxobut-2-enoic acid;lanthanum
SMILESCCCCCCNC(=O)/C=C\C(=O)O.[La]
InChIInChI=1S/C10H17NO3.La/c1-2-3-4-5-8-11-9(12)6-7-10(13)14;/h6-7H,2-5,8H2,1H3,(H,11,12)(H,13,14);/b7-6-;
InChIKeyYFMRRSYXYGIQFV-NAFXZHHSSA-N
XLogP1.32
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.16
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(Z)-4-[[(Z)-docos-13-enyl]amino]-4-oxobut-2-enoic acid
CID 86748487
4-[8-(3-carboxyprop-2-enoylamino)octylamino]-4-oxobut-2-enoic acid
CID 54461920
(Z)-4-[6-[[(E)-3-carboxyprop-2-enoyl]amino]hexylamino]-4-oxobut-2-enoic acid
CID 92542312
N'-hexylbut-2-enediamide
CID 154301502
(Z)-N'-decylbut-2-enediamide
CID 87339219
(2E,4E)-N,N'-di(tetradecyl)hexa-2,4-dienediamide
CID 101160253
(2Z,4Z)-N,N'-di(tetradecyl)hexa-2,4-dienediamide
CID 102438927
(Z)-4-[3-[[(Z)-3-carboxyprop-2-enoyl]amino]propylamino]-4-oxobut-2-enoic acid
CID 5381201
methyl (Z)-4-(hexylamino)-4-oxobut-2-enoate
CID 6442503
butyl (Z)-4-(dodecylamino)-4-oxobut-2-enoate
CID 139670311
but-2-enedioic acid;undecane
CID 157202832
7-[[(Z)-3-carboxyprop-2-enoyl]amino]heptanoic acid
CID 10776610

Frequently Asked Questions

What is the IUPAC name of (Z)-4-(hexylamino)-4-oxobut-2-enoic acid;lanthanum?
The IUPAC name of (Z)-4-(hexylamino)-4-oxobut-2-enoic acid;lanthanum (CID 174988746) is (Z)-4-(hexylamino)-4-oxobut-2-enoic acid;lanthanum.
What is the SMILES notation for (Z)-4-(hexylamino)-4-oxobut-2-enoic acid;lanthanum?
The canonical SMILES for (Z)-4-(hexylamino)-4-oxobut-2-enoic acid;lanthanum is CCCCCCNC(=O)/C=C\C(=O)O.[La].
What is the InChIKey of (Z)-4-(hexylamino)-4-oxobut-2-enoic acid;lanthanum?
The InChIKey is YFMRRSYXYGIQFV-NAFXZHHSSA-N. The full InChI is InChI=1S/C10H17NO3.La/c1-2-3-4-5-8-11-9(12)6-7-10(13)14;/h6-7H,2-5,8H2,1H3,(H,11,12)(H,13,14);/b7-6-;.
What are the key properties of (Z)-4-(hexylamino)-4-oxobut-2-enoic acid;lanthanum?
(Z)-4-(hexylamino)-4-oxobut-2-enoic acid;lanthanum has a molecular weight of 338.16 g/mol, XLogP of 1.32, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-(hexylamino)-4-oxobut-2-enoic acid;lanthanum is sourced from PubChem (CID 174988746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).