2-(carbamoylamino)ethyl (Z)-2-methylidenehenicos-12-enoate

C25H46N2O3 — CID 88523460

IUPAC2-(carbamoylamino)ethyl (Z)-2-methylidenehenicos-12-enoate
SMILESC=C(CCCCCCCCC/C=C\CCCCCCCC)C(=O)OCCNC(N)=O
InChIInChI=1S/C25H46N2O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23(2)24(28)30-22-21-27-25(26)29/h10-11H,2-9,12-22H2,1H3,(H3,26,27,29)/b11-10-
InChIKeyZEACDPDBJPWHNN-KHPPLWFESA-N
MW422.65 g/mol
LogP6.57
Rot. Bonds21

About 2-(carbamoylamino)ethyl (Z)-2-methylidenehenicos-12-enoate

2-(carbamoylamino)ethyl (Z)-2-methylidenehenicos-12-enoate (PubChem CID 88523460) has the molecular formula C25H46N2O3 and a molecular weight of 422.65 g/mol. Its IUPAC name is 2-(carbamoylamino)ethyl (Z)-2-methylidenehenicos-12-enoate.

Molecular Properties

Compound Name2-(carbamoylamino)ethyl (Z)-2-methylidenehenicos-12-enoate
PubChem CID88523460
Molecular FormulaC25H46N2O3
Molecular Weight422.65 g/mol
Exact Mass422.35
IUPAC Name2-(carbamoylamino)ethyl (Z)-2-methylidenehenicos-12-enoate
SMILESC=C(CCCCCCCCC/C=C\CCCCCCCC)C(=O)OCCNC(N)=O
InChIInChI=1S/C25H46N2O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23(2)24(28)30-22-21-27-25(26)29/h10-11H,2-9,12-22H2,1H3,(H3,26,27,29)/b11-10-
InChIKeyZEACDPDBJPWHNN-KHPPLWFESA-N
XLogP6.57
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.65
LogP ≤ 56.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[[(Z)-octadec-9-enoyl]amino]ethyl 2-methylprop-2-enoate
CID 132559697
methyl (Z)-2-methylideneoctadec-9-enoate
CID 88735590
(Z)-2-methylideneicos-11-enamide
CID 87373212
butyl 2-methylideneoctanoate
CID 23364330
octadecyl 2-methylideneicosanoate
CID 57219526
heptyl 2-methylideneundecanoate
CID 176549260
nonyl 2-methylideneundecanoate
CID 142441213
bis(octadec-9-enyl) 2-methylidenebutanedioate
CID 54504227
2-[[(Z)-octadec-9-enoyl]amino]ethyl prop-2-enoate
CID 134514748
2-hydroxyethyl 2-methylideneheptanoate;2-hydroxyethyl oct-2-enoate
CID 157232457
nonyl 2-methylidenedodecanoate;prop-2-enoic acid
CID 135390219
ethyl 2-methylideneicosanoate
CID 22336431

Frequently Asked Questions

What is the IUPAC name of 2-(carbamoylamino)ethyl (Z)-2-methylidenehenicos-12-enoate?
The IUPAC name of 2-(carbamoylamino)ethyl (Z)-2-methylidenehenicos-12-enoate (CID 88523460) is 2-(carbamoylamino)ethyl (Z)-2-methylidenehenicos-12-enoate.
What is the SMILES notation for 2-(carbamoylamino)ethyl (Z)-2-methylidenehenicos-12-enoate?
The canonical SMILES for 2-(carbamoylamino)ethyl (Z)-2-methylidenehenicos-12-enoate is C=C(CCCCCCCCC/C=C\CCCCCCCC)C(=O)OCCNC(N)=O.
What is the InChIKey of 2-(carbamoylamino)ethyl (Z)-2-methylidenehenicos-12-enoate?
The InChIKey is ZEACDPDBJPWHNN-KHPPLWFESA-N. The full InChI is InChI=1S/C25H46N2O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23(2)24(28)30-22-21-27-25(26)29/h10-11H,2-9,12-22H2,1H3,(H3,26,27,29)/b11-10-.
What are the key properties of 2-(carbamoylamino)ethyl (Z)-2-methylidenehenicos-12-enoate?
2-(carbamoylamino)ethyl (Z)-2-methylidenehenicos-12-enoate has a molecular weight of 422.65 g/mol, XLogP of 6.57, 21 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(carbamoylamino)ethyl (Z)-2-methylidenehenicos-12-enoate is sourced from PubChem (CID 88523460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).