4-methylpentyl 2-(prop-2-enoxycarbonylamino)hexanoate

C16H29NO4 — CID 91725594

IUPAC4-methylpentyl 2-(prop-2-enoxycarbonylamino)hexanoate
SMILESC=CCOC(=O)NC(CCCC)C(=O)OCCCC(C)C
InChIInChI=1S/C16H29NO4/c1-5-7-10-14(17-16(19)21-11-6-2)15(18)20-12-8-9-13(3)4/h6,13-14H,2,5,7-12H2,1,3-4H3,(H,17,19)
InChIKeyUBGBXBBKWXQRQI-UHFFFAOYSA-N
MW299.41 g/mol
LogP3.44
Rot. Bonds11

About 4-methylpentyl 2-(prop-2-enoxycarbonylamino)hexanoate

4-methylpentyl 2-(prop-2-enoxycarbonylamino)hexanoate (PubChem CID 91725594) has the molecular formula C16H29NO4 and a molecular weight of 299.41 g/mol. Its IUPAC name is 4-methylpentyl 2-(prop-2-enoxycarbonylamino)hexanoate.

Molecular Properties

Compound Name4-methylpentyl 2-(prop-2-enoxycarbonylamino)hexanoate
PubChem CID91725594
Molecular FormulaC16H29NO4
Molecular Weight299.41 g/mol
Exact Mass299.21
IUPAC Name4-methylpentyl 2-(prop-2-enoxycarbonylamino)hexanoate
SMILESC=CCOC(=O)NC(CCCC)C(=O)OCCCC(C)C
InChIInChI=1S/C16H29NO4/c1-5-7-10-14(17-16(19)21-11-6-2)15(18)20-12-8-9-13(3)4/h6,13-14H,2,5,7-12H2,1,3-4H3,(H,17,19)
InChIKeyUBGBXBBKWXQRQI-UHFFFAOYSA-N
XLogP3.44
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.41
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methylpentyl 2-(prop-2-enoxycarbonylamino)hexanoate?
The IUPAC name of 4-methylpentyl 2-(prop-2-enoxycarbonylamino)hexanoate (CID 91725594) is 4-methylpentyl 2-(prop-2-enoxycarbonylamino)hexanoate.
What is the SMILES notation for 4-methylpentyl 2-(prop-2-enoxycarbonylamino)hexanoate?
The canonical SMILES for 4-methylpentyl 2-(prop-2-enoxycarbonylamino)hexanoate is C=CCOC(=O)NC(CCCC)C(=O)OCCCC(C)C.
What is the InChIKey of 4-methylpentyl 2-(prop-2-enoxycarbonylamino)hexanoate?
The InChIKey is UBGBXBBKWXQRQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29NO4/c1-5-7-10-14(17-16(19)21-11-6-2)15(18)20-12-8-9-13(3)4/h6,13-14H,2,5,7-12H2,1,3-4H3,(H,17,19).
What are the key properties of 4-methylpentyl 2-(prop-2-enoxycarbonylamino)hexanoate?
4-methylpentyl 2-(prop-2-enoxycarbonylamino)hexanoate has a molecular weight of 299.41 g/mol, XLogP of 3.44, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylpentyl 2-(prop-2-enoxycarbonylamino)hexanoate is sourced from PubChem (CID 91725594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).