ethyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-pent-4-enylhept-6-enoate

C29H35NO4 — CID 68667175

IUPACethyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-pent-4-enylhept-6-enoate
SMILESC=CCCCC(CCCC=C)(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)OCC
InChIInChI=1S/C29H35NO4/c1-4-7-13-19-29(20-14-8-5-2,27(31)33-6-3)30-28(32)34-21-26-24-17-11-9-15-22(24)23-16-10-12-18-25(23)26/h4-5,9-12,15-18,26H,1-2,6-8,13-14,19-21H2,3H3,(H,30,32)
InChIKeyPLBZDKLBSJCDFU-UHFFFAOYSA-N
MW461.60 g/mol
LogP6.54
Rot. Bonds13

About ethyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-pent-4-enylhept-6-enoate

ethyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-pent-4-enylhept-6-enoate (PubChem CID 68667175) has the molecular formula C29H35NO4 and a molecular weight of 461.60 g/mol. Its IUPAC name is ethyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-pent-4-enylhept-6-enoate.

Molecular Properties

Compound Nameethyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-pent-4-enylhept-6-enoate
PubChem CID68667175
Molecular FormulaC29H35NO4
Molecular Weight461.60 g/mol
Exact Mass461.26
IUPAC Nameethyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-pent-4-enylhept-6-enoate
SMILESC=CCCCC(CCCC=C)(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)OCC
InChIInChI=1S/C29H35NO4/c1-4-7-13-19-29(20-14-8-5-2,27(31)33-6-3)30-28(32)34-21-26-24-17-11-9-15-22(24)23-16-10-12-18-25(23)26/h4-5,9-12,15-18,26H,1-2,6-8,13-14,19-21H2,3H3,(H,30,32)
InChIKeyPLBZDKLBSJCDFU-UHFFFAOYSA-N
XLogP6.54
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.60
LogP ≤ 56.54
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'}

Analyze ethyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-pent-4-enylhept-6-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-but-3-enyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)hex-5-enoic acid
CID 86280418
2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylhept-6-enoic acid
CID 53395080
2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylnon-8-enoic acid
CID 118797122
2-ethyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid
CID 103663910
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-prop-2-enylpentanedioic acid
CID 139986097
diethyl 1,10-bis(9H-fluoren-9-ylmethoxycarbonylamino)cyclooctadeca-5,14-diene-1,10-dicarboxylate;diethyl 2,11-dimethyl-2,11-bis(pent-4-enyl)dodec-6-enedioate;ethyl 1-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohept-4-ene-1-carboxylate;ethyl 2-methyl-2-pent-4-enylhept-6-enoate
CID 159830219
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methyl-3-prop-2-enoxypropanoic acid
CID 58027950
(2R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-2-methyldec-9-enoic acid
CID 122418787
2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropanoate
CID 6950285
9H-fluoren-9-ylmethyl N-(1-fluoro-2-methyl-1-oxobutan-2-yl)carbamate
CID 10315254
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylbutanedioic acid
CID 56924002
2-(butoxycarbonylamino)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoic acid
CID 87697648

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-pent-4-enylhept-6-enoate?
The IUPAC name of ethyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-pent-4-enylhept-6-enoate (CID 68667175) is ethyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-pent-4-enylhept-6-enoate.
What is the SMILES notation for ethyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-pent-4-enylhept-6-enoate?
The canonical SMILES for ethyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-pent-4-enylhept-6-enoate is C=CCCCC(CCCC=C)(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)OCC.
What is the InChIKey of ethyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-pent-4-enylhept-6-enoate?
The InChIKey is PLBZDKLBSJCDFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35NO4/c1-4-7-13-19-29(20-14-8-5-2,27(31)33-6-3)30-28(32)34-21-26-24-17-11-9-15-22(24)23-16-10-12-18-25(23)26/h4-5,9-12,15-18,26H,1-2,6-8,13-14,19-21H2,3H3,(H,30,32).
What are the key properties of ethyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-pent-4-enylhept-6-enoate?
ethyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-pent-4-enylhept-6-enoate has a molecular weight of 461.60 g/mol, XLogP of 6.54, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-pent-4-enylhept-6-enoate is sourced from PubChem (CID 68667175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).