hexadecyl 3-methyl-2-(prop-2-enoxycarbonylamino)butanoate

C25H47NO4 — CID 91722408

IUPAChexadecyl 3-methyl-2-(prop-2-enoxycarbonylamino)butanoate
SMILESC=CCOC(=O)NC(C(=O)OCCCCCCCCCCCCCCCC)C(C)C
InChIInChI=1S/C25H47NO4/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-21-29-24(27)23(22(3)4)26-25(28)30-20-6-2/h6,22-23H,2,5,7-21H2,1,3-4H3,(H,26,28)
InChIKeyUMAICPNFIIFBQV-UHFFFAOYSA-N
MW425.65 g/mol
LogP6.95
Rot. Bonds20

About hexadecyl 3-methyl-2-(prop-2-enoxycarbonylamino)butanoate

hexadecyl 3-methyl-2-(prop-2-enoxycarbonylamino)butanoate (PubChem CID 91722408) has the molecular formula C25H47NO4 and a molecular weight of 425.65 g/mol. Its IUPAC name is hexadecyl 3-methyl-2-(prop-2-enoxycarbonylamino)butanoate.

Molecular Properties

Compound Namehexadecyl 3-methyl-2-(prop-2-enoxycarbonylamino)butanoate
PubChem CID91722408
Molecular FormulaC25H47NO4
Molecular Weight425.65 g/mol
Exact Mass425.35
IUPAC Namehexadecyl 3-methyl-2-(prop-2-enoxycarbonylamino)butanoate
SMILESC=CCOC(=O)NC(C(=O)OCCCCCCCCCCCCCCCC)C(C)C
InChIInChI=1S/C25H47NO4/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-21-29-24(27)23(22(3)4)26-25(28)30-20-6-2/h6,22-23H,2,5,7-21H2,1,3-4H3,(H,26,28)
InChIKeyUMAICPNFIIFBQV-UHFFFAOYSA-N
XLogP6.95
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.65
LogP ≤ 56.95
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
heptyl 3-methyl-2-(prop-2-enoxycarbonylamino)pentanoate
CID 6424610
hexyl (2S)-2-(butoxycarbonylamino)-3-methylbutanoate
CID 20837340
heptyl 3-methyl-2-(propoxycarbonylamino)butanoate
CID 6424369
decyl (2S)-3-methyl-2-(propoxycarbonylamino)butanoate
CID 20837206
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
dodecyl 3-methyl-2-(prop-2-ynoxycarbonylamino)butanoate
CID 91721604
3-methyl-2-(tetradecoxycarbonylamino)butanoic acid
CID 18699362
undec-10-enyl (2S)-3-methyl-2-(propoxycarbonylamino)pentanoate
CID 20837345

Frequently Asked Questions

What is the IUPAC name of hexadecyl 3-methyl-2-(prop-2-enoxycarbonylamino)butanoate?
The IUPAC name of hexadecyl 3-methyl-2-(prop-2-enoxycarbonylamino)butanoate (CID 91722408) is hexadecyl 3-methyl-2-(prop-2-enoxycarbonylamino)butanoate.
What is the SMILES notation for hexadecyl 3-methyl-2-(prop-2-enoxycarbonylamino)butanoate?
The canonical SMILES for hexadecyl 3-methyl-2-(prop-2-enoxycarbonylamino)butanoate is C=CCOC(=O)NC(C(=O)OCCCCCCCCCCCCCCCC)C(C)C.
What is the InChIKey of hexadecyl 3-methyl-2-(prop-2-enoxycarbonylamino)butanoate?
The InChIKey is UMAICPNFIIFBQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H47NO4/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-21-29-24(27)23(22(3)4)26-25(28)30-20-6-2/h6,22-23H,2,5,7-21H2,1,3-4H3,(H,26,28).
What are the key properties of hexadecyl 3-methyl-2-(prop-2-enoxycarbonylamino)butanoate?
hexadecyl 3-methyl-2-(prop-2-enoxycarbonylamino)butanoate has a molecular weight of 425.65 g/mol, XLogP of 6.95, 20 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecyl 3-methyl-2-(prop-2-enoxycarbonylamino)butanoate is sourced from PubChem (CID 91722408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).