(Z)-3-carbamoylhex-2-enoic acid

C7H11NO3 — CID 87098974

IUPAC(Z)-3-carbamoylhex-2-enoic acid
SMILESCCC/C(=C/C(=O)O)C(N)=O
InChIInChI=1S/C7H11NO3/c1-2-3-5(7(8)11)4-6(9)10/h4H,2-3H2,1H3,(H2,8,11)(H,9,10)/b5-4-
InChIKeyDVQOWJCJPZBFIX-PLNGDYQASA-N
MW157.17 g/mol
LogP0.28
Rot. Bonds4

About (Z)-3-carbamoylhex-2-enoic acid

(Z)-3-carbamoylhex-2-enoic acid (PubChem CID 87098974) has the molecular formula C7H11NO3 and a molecular weight of 157.17 g/mol. Its IUPAC name is (Z)-3-carbamoylhex-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-carbamoylhex-2-enoic acid
PubChem CID87098974
Molecular FormulaC7H11NO3
Molecular Weight157.17 g/mol
Exact Mass157.07
IUPAC Name(Z)-3-carbamoylhex-2-enoic acid
SMILESCCC/C(=C/C(=O)O)C(N)=O
InChIInChI=1S/C7H11NO3/c1-2-3-5(7(8)11)4-6(9)10/h4H,2-3H2,1H3,(H2,8,11)(H,9,10)/b5-4-
InChIKeyDVQOWJCJPZBFIX-PLNGDYQASA-N
XLogP0.28
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.17
LogP ≤ 50.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-carbamoyl-6-(dimethylamino)hex-2-enoic acid
CID 141116569
ethyl (Z)-3-carbamoylhex-2-enoate
CID 139808766
(Z)-3-hydroxyhex-2-enoic acid
CID 54724955
(Z)-2-tetradecylbut-2-enediamide
CID 174956271
2-octadecylbut-2-enediamide
CID 73412414
(Z)-2-butylbut-2-enedioic acid;hydrate
CID 174840725
(Z)-3-ethoxyhex-2-enoic acid
CID 88604542
(Z)-2-decylbut-2-enedioic acid
CID 18386424
(Z)-3-ethoxycarbonyloct-2-enoic acid
CID 174480415
(Z)-3-aminopent-2-enoic acid
CID 21472497
(2E)-2-(hydroxymethylidene)pentanoic acid
CID 88655621
(E)-3-acetyltridec-2-enoic acid
CID 87707693

Frequently Asked Questions

What is the IUPAC name of (Z)-3-carbamoylhex-2-enoic acid?
The IUPAC name of (Z)-3-carbamoylhex-2-enoic acid (CID 87098974) is (Z)-3-carbamoylhex-2-enoic acid.
What is the SMILES notation for (Z)-3-carbamoylhex-2-enoic acid?
The canonical SMILES for (Z)-3-carbamoylhex-2-enoic acid is CCC/C(=C/C(=O)O)C(N)=O.
What is the InChIKey of (Z)-3-carbamoylhex-2-enoic acid?
The InChIKey is DVQOWJCJPZBFIX-PLNGDYQASA-N. The full InChI is InChI=1S/C7H11NO3/c1-2-3-5(7(8)11)4-6(9)10/h4H,2-3H2,1H3,(H2,8,11)(H,9,10)/b5-4-.
What are the key properties of (Z)-3-carbamoylhex-2-enoic acid?
(Z)-3-carbamoylhex-2-enoic acid has a molecular weight of 157.17 g/mol, XLogP of 0.28, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-carbamoylhex-2-enoic acid is sourced from PubChem (CID 87098974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).