4-(diethylamino)-2-methylhept-2-enoic acid

C12H23NO2 — CID 173094922

IUPAC4-(diethylamino)-2-methylhept-2-enoic acid
SMILESCCCC(C=C(C)C(=O)O)N(CC)CC
InChIInChI=1S/C12H23NO2/c1-5-8-11(13(6-2)7-3)9-10(4)12(14)15/h9,11H,5-8H2,1-4H3,(H,14,15)
InChIKeyQWEOQUWNJQKVRQ-UHFFFAOYSA-N
MW213.32 g/mol
LogP2.53
Rot. Bonds7

About 4-(diethylamino)-2-methylhept-2-enoic acid

4-(diethylamino)-2-methylhept-2-enoic acid (PubChem CID 173094922) has the molecular formula C12H23NO2 and a molecular weight of 213.32 g/mol. Its IUPAC name is 4-(diethylamino)-2-methylhept-2-enoic acid.

Molecular Properties

Compound Name4-(diethylamino)-2-methylhept-2-enoic acid
PubChem CID173094922
Molecular FormulaC12H23NO2
Molecular Weight213.32 g/mol
Exact Mass213.17
IUPAC Name4-(diethylamino)-2-methylhept-2-enoic acid
SMILESCCCC(C=C(C)C(=O)O)N(CC)CC
InChIInChI=1S/C12H23NO2/c1-5-8-11(13(6-2)7-3)9-10(4)12(14)15/h9,11H,5-8H2,1-4H3,(H,14,15)
InChIKeyQWEOQUWNJQKVRQ-UHFFFAOYSA-N
XLogP2.53
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.32
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(diethylamino)-2-methylhexa-2,5-dienoic acid
CID 173403917
4-[bis(prop-2-enyl)amino]-2-methylhex-2-enoic acid
CID 173035693
(2E,5E)-4-butyl-2,6-dimethylhepta-2,5-dienedioic acid
CID 87997943
4-[bis(methylsulfonyl)amino]-2-methylhex-2-enoic acid
CID 173238923
2-methyl-4-propyldec-2-enoic acid
CID 173472927
N,N-diethylpentan-2-amine;2-methylprop-2-enoic acid
CID 161380270
(Z)-4-ethyl-2-methyloct-2-enoic acid
CID 5354816
4-[ethyl(propan-2-yl)amino]-2-methylbut-2-enoic acid
CID 77075954
(2R)-2-(diethylamino)pentanoic acid
CID 30030442
(E)-4-ethyl-2-methylundec-2-enoic acid
CID 23505055
5-hydroxy-2-methyloct-2-enoic acid
CID 56988167
6-amino-4-(aminomethyl)-2-methylhex-2-enoic acid
CID 174842658

Frequently Asked Questions

What is the IUPAC name of 4-(diethylamino)-2-methylhept-2-enoic acid?
The IUPAC name of 4-(diethylamino)-2-methylhept-2-enoic acid (CID 173094922) is 4-(diethylamino)-2-methylhept-2-enoic acid.
What is the SMILES notation for 4-(diethylamino)-2-methylhept-2-enoic acid?
The canonical SMILES for 4-(diethylamino)-2-methylhept-2-enoic acid is CCCC(C=C(C)C(=O)O)N(CC)CC.
What is the InChIKey of 4-(diethylamino)-2-methylhept-2-enoic acid?
The InChIKey is QWEOQUWNJQKVRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO2/c1-5-8-11(13(6-2)7-3)9-10(4)12(14)15/h9,11H,5-8H2,1-4H3,(H,14,15).
What are the key properties of 4-(diethylamino)-2-methylhept-2-enoic acid?
4-(diethylamino)-2-methylhept-2-enoic acid has a molecular weight of 213.32 g/mol, XLogP of 2.53, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(diethylamino)-2-methylhept-2-enoic acid is sourced from PubChem (CID 173094922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).