2-(3-phenylpropoxyamino)oct-2-enoic acid

C17H25NO3 — CID 57165064

IUPAC2-(3-phenylpropoxyamino)oct-2-enoic acid
SMILESCCCCCC=C(NOCCCc1ccccc1)C(=O)O
InChIInChI=1S/C17H25NO3/c1-2-3-4-8-13-16(17(19)20)18-21-14-9-12-15-10-6-5-7-11-15/h5-7,10-11,13,18H,2-4,8-9,12,14H2,1H3,(H,19,20)
InChIKeyKMXDWZRBFCQAEU-UHFFFAOYSA-N
MW291.39 g/mol
LogP3.69
Rot. Bonds11

About 2-(3-phenylpropoxyamino)oct-2-enoic acid

2-(3-phenylpropoxyamino)oct-2-enoic acid (PubChem CID 57165064) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is 2-(3-phenylpropoxyamino)oct-2-enoic acid.

Molecular Properties

Compound Name2-(3-phenylpropoxyamino)oct-2-enoic acid
PubChem CID57165064
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC Name2-(3-phenylpropoxyamino)oct-2-enoic acid
SMILESCCCCCC=C(NOCCCc1ccccc1)C(=O)O
InChIInChI=1S/C17H25NO3/c1-2-3-4-8-13-16(17(19)20)18-21-14-9-12-15-10-6-5-7-11-15/h5-7,10-11,13,18H,2-4,8-9,12,14H2,1H3,(H,19,20)
InChIKeyKMXDWZRBFCQAEU-UHFFFAOYSA-N
XLogP3.69
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(3-phenylpropoxy)heptanamide
CID 139933276
1-O-octyl 4-O-(3-phenylpropyl) (E)-but-2-enedioate
CID 91710158
carbonic acid;pentylbenzene
CID 157127683
heptyl 7-phenylheptyl carbonate
CID 67251382
1-O-nonyl 2-O-(3-phenylpropyl) benzene-1,2-dicarboxylate
CID 6422370
1-O-decyl 10-O-(3-phenylpropyl) decanedioate
CID 91710196
methyl (E)-2-benzyloct-2-enoate
CID 11010254
butylbenzene;carbonic acid
CID 158278492
octyl 2-[2-oxo-2-(3-phenylpropoxy)ethoxy]acetate
CID 91710114
(2Z)-2-pentylidene-8-phenyloctanamide
CID 118453451
benzyl 2-methyloct-2-enoate
CID 154247203
3-phenylpropyl 2-heptylundecanoate
CID 129279131

Frequently Asked Questions

What is the IUPAC name of 2-(3-phenylpropoxyamino)oct-2-enoic acid?
The IUPAC name of 2-(3-phenylpropoxyamino)oct-2-enoic acid (CID 57165064) is 2-(3-phenylpropoxyamino)oct-2-enoic acid.
What is the SMILES notation for 2-(3-phenylpropoxyamino)oct-2-enoic acid?
The canonical SMILES for 2-(3-phenylpropoxyamino)oct-2-enoic acid is CCCCCC=C(NOCCCc1ccccc1)C(=O)O.
What is the InChIKey of 2-(3-phenylpropoxyamino)oct-2-enoic acid?
The InChIKey is KMXDWZRBFCQAEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO3/c1-2-3-4-8-13-16(17(19)20)18-21-14-9-12-15-10-6-5-7-11-15/h5-7,10-11,13,18H,2-4,8-9,12,14H2,1H3,(H,19,20).
What are the key properties of 2-(3-phenylpropoxyamino)oct-2-enoic acid?
2-(3-phenylpropoxyamino)oct-2-enoic acid has a molecular weight of 291.39 g/mol, XLogP of 3.69, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-phenylpropoxyamino)oct-2-enoic acid is sourced from PubChem (CID 57165064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).