benzyl (Z)-4-[(E)-3-[(5R)-5-(ethoxycarbonylamino)cyclohexen-1-yl]prop-2-enoyl]oxypent-2-enoate

C24H29NO6 — CID 59426502

IUPACbenzyl (Z)-4-[(E)-3-[(5R)-5-(ethoxycarbonylamino)cyclohexen-1-yl]prop-2-enoyl]oxypent-2-enoate
SMILESCCOC(=O)N[C@@H]1CCC=C(/C=C/C(=O)OC(C)/C=C\C(=O)OCc2ccccc2)C1
InChIInChI=1S/C24H29NO6/c1-3-29-24(28)25-21-11-7-10-19(16-21)13-15-23(27)31-18(2)12-14-22(26)30-17-20-8-5-4-6-9-20/h4-6,8-10,12-15,18,21H,3,7,11,16-17H2,1-2H3,(H,25,28)/b14-12-,15-13+/t18?,21-/m1/s1
InChIKeySLVLABSGKFZDOW-DRGGKRIWSA-N
MW427.50 g/mol
LogP4.00
Rot. Bonds9

About benzyl (Z)-4-[(E)-3-[(5R)-5-(ethoxycarbonylamino)cyclohexen-1-yl]prop-2-enoyl]oxypent-2-enoate

benzyl (Z)-4-[(E)-3-[(5R)-5-(ethoxycarbonylamino)cyclohexen-1-yl]prop-2-enoyl]oxypent-2-enoate (PubChem CID 59426502) has the molecular formula C24H29NO6 and a molecular weight of 427.50 g/mol. Its IUPAC name is benzyl (Z)-4-[(E)-3-[(5R)-5-(ethoxycarbonylamino)cyclohexen-1-yl]prop-2-enoyl]oxypent-2-enoate.

Molecular Properties

Compound Namebenzyl (Z)-4-[(E)-3-[(5R)-5-(ethoxycarbonylamino)cyclohexen-1-yl]prop-2-enoyl]oxypent-2-enoate
PubChem CID59426502
Molecular FormulaC24H29NO6
Molecular Weight427.50 g/mol
Exact Mass427.20
IUPAC Namebenzyl (Z)-4-[(E)-3-[(5R)-5-(ethoxycarbonylamino)cyclohexen-1-yl]prop-2-enoyl]oxypent-2-enoate
SMILESCCOC(=O)N[C@@H]1CCC=C(/C=C/C(=O)OC(C)/C=C\C(=O)OCc2ccccc2)C1
InChIInChI=1S/C24H29NO6/c1-3-29-24(28)25-21-11-7-10-19(16-21)13-15-23(27)31-18(2)12-14-22(26)30-17-20-8-5-4-6-9-20/h4-6,8-10,12-15,18,21H,3,7,11,16-17H2,1-2H3,(H,25,28)/b14-12-,15-13+/t18?,21-/m1/s1
InChIKeySLVLABSGKFZDOW-DRGGKRIWSA-N
XLogP4.00
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.50
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze benzyl (Z)-4-[(E)-3-[(5R)-5-(ethoxycarbonylamino)cyclohexen-1-yl]prop-2-enoyl]oxypent-2-enoate with MolForge

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Launch Full Analysis

Related Compounds

benzyl (E)-4-[(E)-3-(3,6-dihydro-2H-thiopyran-5-yl)prop-2-enoyl]oxypent-2-enoate
CID 20782587
tert-butyl (E)-3-[4-(phenylmethoxycarbonylamino)cyclohexyl]prop-2-enoate
CID 67722160
ethyl 5-[(E)-3-oxo-3-[(2R)-5-oxo-5-phenylmethoxypent-3-yn-2-yl]oxyprop-1-enyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 23631010
methyl (Z,4R)-4-phenylmethoxypent-2-enoate
CID 10082195
benzyl (E)-3-(2-methylphenyl)prop-2-enoate
CID 16742105
ethyl (E)-5-methyl-4-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]hex-2-enoate
CID 102125371
ethyl (Z,4R)-4-methyl-5-phenylmethoxypent-2-enoate
CID 11253675
benzyl N-[3,5-bis(phenylmethoxycarbonylamino)cyclohexyl]carbamate
CID 102080822
6-O-tert-butyl 1-O-ethyl (E,4S)-4-(phenylmethoxycarbonylamino)hex-2-enedioate
CID 141481393
benzyl N-cyclobutylcarbamate;carbonic acid
CID 66730699
benzyl (E,4S)-4-(2-phenylsulfanylpropanoyloxy)dodec-2-enoate
CID 10838031
benzyl (E)-4-methoxyhex-2-enoate
CID 138975829

Frequently Asked Questions

What is the IUPAC name of benzyl (Z)-4-[(E)-3-[(5R)-5-(ethoxycarbonylamino)cyclohexen-1-yl]prop-2-enoyl]oxypent-2-enoate?
The IUPAC name of benzyl (Z)-4-[(E)-3-[(5R)-5-(ethoxycarbonylamino)cyclohexen-1-yl]prop-2-enoyl]oxypent-2-enoate (CID 59426502) is benzyl (Z)-4-[(E)-3-[(5R)-5-(ethoxycarbonylamino)cyclohexen-1-yl]prop-2-enoyl]oxypent-2-enoate.
What is the SMILES notation for benzyl (Z)-4-[(E)-3-[(5R)-5-(ethoxycarbonylamino)cyclohexen-1-yl]prop-2-enoyl]oxypent-2-enoate?
The canonical SMILES for benzyl (Z)-4-[(E)-3-[(5R)-5-(ethoxycarbonylamino)cyclohexen-1-yl]prop-2-enoyl]oxypent-2-enoate is CCOC(=O)N[C@@H]1CCC=C(/C=C/C(=O)OC(C)/C=C\C(=O)OCc2ccccc2)C1.
What is the InChIKey of benzyl (Z)-4-[(E)-3-[(5R)-5-(ethoxycarbonylamino)cyclohexen-1-yl]prop-2-enoyl]oxypent-2-enoate?
The InChIKey is SLVLABSGKFZDOW-DRGGKRIWSA-N. The full InChI is InChI=1S/C24H29NO6/c1-3-29-24(28)25-21-11-7-10-19(16-21)13-15-23(27)31-18(2)12-14-22(26)30-17-20-8-5-4-6-9-20/h4-6,8-10,12-15,18,21H,3,7,11,16-17H2,1-2H3,(H,25,28)/b14-12-,15-13+/t18?,21-/m1/s1.
What are the key properties of benzyl (Z)-4-[(E)-3-[(5R)-5-(ethoxycarbonylamino)cyclohexen-1-yl]prop-2-enoyl]oxypent-2-enoate?
benzyl (Z)-4-[(E)-3-[(5R)-5-(ethoxycarbonylamino)cyclohexen-1-yl]prop-2-enoyl]oxypent-2-enoate has a molecular weight of 427.50 g/mol, XLogP of 4.00, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (Z)-4-[(E)-3-[(5R)-5-(ethoxycarbonylamino)cyclohexen-1-yl]prop-2-enoyl]oxypent-2-enoate is sourced from PubChem (CID 59426502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).