heptyl 3-methyl-2-(prop-2-enoxycarbonylamino)pentanoate

C17H31NO4 — CID 6424610

IUPACheptyl 3-methyl-2-(prop-2-enoxycarbonylamino)pentanoate
SMILESC=CCOC(=O)NC(C(=O)OCCCCCCC)C(C)CC
InChIInChI=1S/C17H31NO4/c1-5-8-9-10-11-13-21-16(19)15(14(4)7-3)18-17(20)22-12-6-2/h6,14-15H,2,5,7-13H2,1,3-4H3,(H,18,20)
InChIKeyQWYRFWHZBBSKCS-UHFFFAOYSA-N
MW313.44 g/mol
LogP3.83
Rot. Bonds12

About heptyl 3-methyl-2-(prop-2-enoxycarbonylamino)pentanoate

heptyl 3-methyl-2-(prop-2-enoxycarbonylamino)pentanoate (PubChem CID 6424610) has the molecular formula C17H31NO4 and a molecular weight of 313.44 g/mol. Its IUPAC name is heptyl 3-methyl-2-(prop-2-enoxycarbonylamino)pentanoate.

Molecular Properties

Compound Nameheptyl 3-methyl-2-(prop-2-enoxycarbonylamino)pentanoate
PubChem CID6424610
Molecular FormulaC17H31NO4
Molecular Weight313.44 g/mol
Exact Mass313.23
IUPAC Nameheptyl 3-methyl-2-(prop-2-enoxycarbonylamino)pentanoate
SMILESC=CCOC(=O)NC(C(=O)OCCCCCCC)C(C)CC
InChIInChI=1S/C17H31NO4/c1-5-8-9-10-11-13-21-16(19)15(14(4)7-3)18-17(20)22-12-6-2/h6,14-15H,2,5,7-13H2,1,3-4H3,(H,18,20)
InChIKeyQWYRFWHZBBSKCS-UHFFFAOYSA-N
XLogP3.83
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.44
LogP ≤ 53.83
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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Related Compounds

decyl 3-methyl-2-(prop-2-enoxycarbonylamino)pentanoate
CID 6424613
hexadecyl 3-methyl-2-(prop-2-enoxycarbonylamino)butanoate
CID 91722408
undec-10-enyl (2S)-3-methyl-2-(propoxycarbonylamino)pentanoate
CID 20837345
dodecyl 3-methyl-2-(propoxycarbonylamino)pentanoate
CID 6424684
octyl (2S)-2-(methoxycarbonylamino)-3-methylpentanoate
CID 20837054
hexyl (2S)-2-(methoxycarbonylamino)-3-methylpentanoate
CID 20837053
dodecyl 2-(2-methoxyethoxycarbonylamino)-3-methylpentanoate
CID 91730145
dodecyl 2-(prop-2-enoxycarbonylamino)octanoate
CID 91732520
heptadecyl 2-(prop-2-enoxycarbonylamino)hexanoate
CID 91725598
hexyl 2-(prop-2-enoxycarbonylamino)pent-4-enoate
CID 91721396
nonyl 2-(prop-2-enoxycarbonylamino)pentanoate
CID 91722486
hexyl (2S)-2-(butoxycarbonylamino)-3-methylbutanoate
CID 20837340

Frequently Asked Questions

What is the IUPAC name of heptyl 3-methyl-2-(prop-2-enoxycarbonylamino)pentanoate?
The IUPAC name of heptyl 3-methyl-2-(prop-2-enoxycarbonylamino)pentanoate (CID 6424610) is heptyl 3-methyl-2-(prop-2-enoxycarbonylamino)pentanoate.
What is the SMILES notation for heptyl 3-methyl-2-(prop-2-enoxycarbonylamino)pentanoate?
The canonical SMILES for heptyl 3-methyl-2-(prop-2-enoxycarbonylamino)pentanoate is C=CCOC(=O)NC(C(=O)OCCCCCCC)C(C)CC.
What is the InChIKey of heptyl 3-methyl-2-(prop-2-enoxycarbonylamino)pentanoate?
The InChIKey is QWYRFWHZBBSKCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31NO4/c1-5-8-9-10-11-13-21-16(19)15(14(4)7-3)18-17(20)22-12-6-2/h6,14-15H,2,5,7-13H2,1,3-4H3,(H,18,20).
What are the key properties of heptyl 3-methyl-2-(prop-2-enoxycarbonylamino)pentanoate?
heptyl 3-methyl-2-(prop-2-enoxycarbonylamino)pentanoate has a molecular weight of 313.44 g/mol, XLogP of 3.83, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for heptyl 3-methyl-2-(prop-2-enoxycarbonylamino)pentanoate is sourced from PubChem (CID 6424610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).