7-[di(propan-2-yl)amino]-2-ethylhept-2-enoic acid

C15H29NO2 — CID 91122639

IUPAC7-[di(propan-2-yl)amino]-2-ethylhept-2-enoic acid
SMILESCCC(=CCCCCN(C(C)C)C(C)C)C(=O)O
InChIInChI=1S/C15H29NO2/c1-6-14(15(17)18)10-8-7-9-11-16(12(2)3)13(4)5/h10,12-13H,6-9,11H2,1-5H3,(H,17,18)
InChIKeyORJDGSHFSXNRBR-UHFFFAOYSA-N
MW255.40 g/mol
LogP3.70
Rot. Bonds9

About 7-[di(propan-2-yl)amino]-2-ethylhept-2-enoic acid

7-[di(propan-2-yl)amino]-2-ethylhept-2-enoic acid (PubChem CID 91122639) has the molecular formula C15H29NO2 and a molecular weight of 255.40 g/mol. Its IUPAC name is 7-[di(propan-2-yl)amino]-2-ethylhept-2-enoic acid.

Molecular Properties

Compound Name7-[di(propan-2-yl)amino]-2-ethylhept-2-enoic acid
PubChem CID91122639
Molecular FormulaC15H29NO2
Molecular Weight255.40 g/mol
Exact Mass255.22
IUPAC Name7-[di(propan-2-yl)amino]-2-ethylhept-2-enoic acid
SMILESCCC(=CCCCCN(C(C)C)C(C)C)C(=O)O
InChIInChI=1S/C15H29NO2/c1-6-14(15(17)18)10-8-7-9-11-16(12(2)3)13(4)5/h10,12-13H,6-9,11H2,1-5H3,(H,17,18)
InChIKeyORJDGSHFSXNRBR-UHFFFAOYSA-N
XLogP3.70
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.40
LogP ≤ 53.70
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 7-[di(propan-2-yl)amino]-2-ethylhept-2-enoic acid?
The IUPAC name of 7-[di(propan-2-yl)amino]-2-ethylhept-2-enoic acid (CID 91122639) is 7-[di(propan-2-yl)amino]-2-ethylhept-2-enoic acid.
What is the SMILES notation for 7-[di(propan-2-yl)amino]-2-ethylhept-2-enoic acid?
The canonical SMILES for 7-[di(propan-2-yl)amino]-2-ethylhept-2-enoic acid is CCC(=CCCCCN(C(C)C)C(C)C)C(=O)O.
What is the InChIKey of 7-[di(propan-2-yl)amino]-2-ethylhept-2-enoic acid?
The InChIKey is ORJDGSHFSXNRBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29NO2/c1-6-14(15(17)18)10-8-7-9-11-16(12(2)3)13(4)5/h10,12-13H,6-9,11H2,1-5H3,(H,17,18).
What are the key properties of 7-[di(propan-2-yl)amino]-2-ethylhept-2-enoic acid?
7-[di(propan-2-yl)amino]-2-ethylhept-2-enoic acid has a molecular weight of 255.40 g/mol, XLogP of 3.70, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[di(propan-2-yl)amino]-2-ethylhept-2-enoic acid is sourced from PubChem (CID 91122639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).