(Z)-2-[2-[[(Z)-3-carboxypentadec-10-enyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]tetradec-9-enoic acid

C37H67NO6 — CID 139570158

IUPAC(Z)-2-[2-[[(Z)-3-carboxypentadec-10-enyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]tetradec-9-enoic acid
SMILESCCCC/C=C\CCCCCCC(CCN(CCC(CCCCCC/C=C\CCCC)C(=O)O)C(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C37H67NO6/c1-6-8-10-12-14-16-18-20-22-24-26-32(34(39)40)28-30-38(36(43)44-37(3,4)5)31-29-33(35(41)42)27-25-23-21-19-17-15-13-11-9-7-2/h12-15,32-33H,6-11,16-31H2,1-5H3,(H,39,40)(H,41,42)/b14-12-,15-13-
InChIKeyXHDZPKICEDHFID-DZDAAMPGSA-N
MW621.94 g/mol
LogP10.58
Rot. Bonds28

About (Z)-2-[2-[[(Z)-3-carboxypentadec-10-enyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]tetradec-9-enoic acid

(Z)-2-[2-[[(Z)-3-carboxypentadec-10-enyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]tetradec-9-enoic acid (PubChem CID 139570158) has the molecular formula C37H67NO6 and a molecular weight of 621.94 g/mol. Its IUPAC name is (Z)-2-[2-[[(Z)-3-carboxypentadec-10-enyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]tetradec-9-enoic acid.

Molecular Properties

Compound Name(Z)-2-[2-[[(Z)-3-carboxypentadec-10-enyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]tetradec-9-enoic acid
PubChem CID139570158
Molecular FormulaC37H67NO6
Molecular Weight621.94 g/mol
Exact Mass621.50
IUPAC Name(Z)-2-[2-[[(Z)-3-carboxypentadec-10-enyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]tetradec-9-enoic acid
SMILESCCCC/C=C\CCCCCCC(CCN(CCC(CCCCCC/C=C\CCCC)C(=O)O)C(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C37H67NO6/c1-6-8-10-12-14-16-18-20-22-24-26-32(34(39)40)28-30-38(36(43)44-37(3,4)5)31-29-33(35(41)42)27-25-23-21-19-17-15-13-11-9-7-2/h12-15,32-33H,6-11,16-31H2,1-5H3,(H,39,40)(H,41,42)/b14-12-,15-13-
InChIKeyXHDZPKICEDHFID-DZDAAMPGSA-N
XLogP10.58
TPSA104.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds28
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.94
LogP ≤ 510.58
H-Bond Donors ≤ 52
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

2-icos-11-enyltetracos-15-enoic acid
CID 54547643
(Z)-2-[(Z)-octadec-9-enyl]docos-13-enoic acid
CID 87920196
2-[(Z)-tetradec-7-enyl]icosanoic acid
CID 56844148
(Z)-2-(2-chloroethyl)docos-13-enoic acid
CID 175201489
(9Z,12Z)-2-hexyloctadeca-9,12-dienoic acid
CID 122446351
2-propylheptadec-5-enoic acid
CID 91495561
2-propyloctadec-5-enoic acid
CID 141120150
2-[(Z)-12-methyltetradec-7-enyl]octadecanoic acid
CID 174214794
2-dodecyloctadeca-9,12,15-trienoic acid
CID 54256759
tert-butyl N,N-dipentylcarbamate
CID 65142743
2-dodec-6-enylbutanedioic acid
CID 174779156
N,N,N',N'-tetraethyl-2,8-bis(hexadec-7-enyl)nonanediamide
CID 91497210

Frequently Asked Questions

What is the IUPAC name of (Z)-2-[2-[[(Z)-3-carboxypentadec-10-enyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]tetradec-9-enoic acid?
The IUPAC name of (Z)-2-[2-[[(Z)-3-carboxypentadec-10-enyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]tetradec-9-enoic acid (CID 139570158) is (Z)-2-[2-[[(Z)-3-carboxypentadec-10-enyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]tetradec-9-enoic acid.
What is the SMILES notation for (Z)-2-[2-[[(Z)-3-carboxypentadec-10-enyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]tetradec-9-enoic acid?
The canonical SMILES for (Z)-2-[2-[[(Z)-3-carboxypentadec-10-enyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]tetradec-9-enoic acid is CCCC/C=C\CCCCCCC(CCN(CCC(CCCCCC/C=C\CCCC)C(=O)O)C(=O)OC(C)(C)C)C(=O)O.
What is the InChIKey of (Z)-2-[2-[[(Z)-3-carboxypentadec-10-enyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]tetradec-9-enoic acid?
The InChIKey is XHDZPKICEDHFID-DZDAAMPGSA-N. The full InChI is InChI=1S/C37H67NO6/c1-6-8-10-12-14-16-18-20-22-24-26-32(34(39)40)28-30-38(36(43)44-37(3,4)5)31-29-33(35(41)42)27-25-23-21-19-17-15-13-11-9-7-2/h12-15,32-33H,6-11,16-31H2,1-5H3,(H,39,40)(H,41,42)/b14-12-,15-13-.
What are the key properties of (Z)-2-[2-[[(Z)-3-carboxypentadec-10-enyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]tetradec-9-enoic acid?
(Z)-2-[2-[[(Z)-3-carboxypentadec-10-enyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]tetradec-9-enoic acid has a molecular weight of 621.94 g/mol, XLogP of 10.58, 28 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-[2-[[(Z)-3-carboxypentadec-10-enyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]tetradec-9-enoic acid is sourced from PubChem (CID 139570158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).