ethyl 4-[(8S)-4-acetyl-8-acetyloxy-4-ethoxycarbonyltridec-6-ynyl]benzoate

C29H40O7 — CID 22807009

IUPACethyl 4-[(8S)-4-acetyl-8-acetyloxy-4-ethoxycarbonyltridec-6-ynyl]benzoate
SMILESCCCCC[C@@H](C#CCC(CCCc1ccc(C(=O)OCC)cc1)(C(C)=O)C(=O)OCC)OC(C)=O
InChIInChI=1S/C29H40O7/c1-6-9-10-14-26(36-23(5)31)15-12-21-29(22(4)30,28(33)35-8-3)20-11-13-24-16-18-25(19-17-24)27(32)34-7-2/h16-19,26H,6-11,13-14,20-21H2,1-5H3/t26-,29?/m0/s1
InChIKeyMGCIIOMJPUAFFN-QUWDGAPNSA-N
MW500.63 g/mol
LogP5.23
Rot. Bonds15

About ethyl 4-[(8S)-4-acetyl-8-acetyloxy-4-ethoxycarbonyltridec-6-ynyl]benzoate

ethyl 4-[(8S)-4-acetyl-8-acetyloxy-4-ethoxycarbonyltridec-6-ynyl]benzoate (PubChem CID 22807009) has the molecular formula C29H40O7 and a molecular weight of 500.63 g/mol. Its IUPAC name is ethyl 4-[(8S)-4-acetyl-8-acetyloxy-4-ethoxycarbonyltridec-6-ynyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[(8S)-4-acetyl-8-acetyloxy-4-ethoxycarbonyltridec-6-ynyl]benzoate
PubChem CID22807009
Molecular FormulaC29H40O7
Molecular Weight500.63 g/mol
Exact Mass500.28
IUPAC Nameethyl 4-[(8S)-4-acetyl-8-acetyloxy-4-ethoxycarbonyltridec-6-ynyl]benzoate
SMILESCCCCC[C@@H](C#CCC(CCCc1ccc(C(=O)OCC)cc1)(C(C)=O)C(=O)OCC)OC(C)=O
InChIInChI=1S/C29H40O7/c1-6-9-10-14-26(36-23(5)31)15-12-21-29(22(4)30,28(33)35-8-3)20-11-13-24-16-18-25(19-17-24)27(32)34-7-2/h16-19,26H,6-11,13-14,20-21H2,1-5H3/t26-,29?/m0/s1
InChIKeyMGCIIOMJPUAFFN-QUWDGAPNSA-N
XLogP5.23
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.63
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(8S)-4-acetyl-8-acetyloxy-4-ethoxycarbonyltridec-6-ynyl]benzoate?
The IUPAC name of ethyl 4-[(8S)-4-acetyl-8-acetyloxy-4-ethoxycarbonyltridec-6-ynyl]benzoate (CID 22807009) is ethyl 4-[(8S)-4-acetyl-8-acetyloxy-4-ethoxycarbonyltridec-6-ynyl]benzoate.
What is the SMILES notation for ethyl 4-[(8S)-4-acetyl-8-acetyloxy-4-ethoxycarbonyltridec-6-ynyl]benzoate?
The canonical SMILES for ethyl 4-[(8S)-4-acetyl-8-acetyloxy-4-ethoxycarbonyltridec-6-ynyl]benzoate is CCCCC[C@@H](C#CCC(CCCc1ccc(C(=O)OCC)cc1)(C(C)=O)C(=O)OCC)OC(C)=O.
What is the InChIKey of ethyl 4-[(8S)-4-acetyl-8-acetyloxy-4-ethoxycarbonyltridec-6-ynyl]benzoate?
The InChIKey is MGCIIOMJPUAFFN-QUWDGAPNSA-N. The full InChI is InChI=1S/C29H40O7/c1-6-9-10-14-26(36-23(5)31)15-12-21-29(22(4)30,28(33)35-8-3)20-11-13-24-16-18-25(19-17-24)27(32)34-7-2/h16-19,26H,6-11,13-14,20-21H2,1-5H3/t26-,29?/m0/s1.
What are the key properties of ethyl 4-[(8S)-4-acetyl-8-acetyloxy-4-ethoxycarbonyltridec-6-ynyl]benzoate?
ethyl 4-[(8S)-4-acetyl-8-acetyloxy-4-ethoxycarbonyltridec-6-ynyl]benzoate has a molecular weight of 500.63 g/mol, XLogP of 5.23, 15 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(8S)-4-acetyl-8-acetyloxy-4-ethoxycarbonyltridec-6-ynyl]benzoate is sourced from PubChem (CID 22807009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).