tert-butyl 10-phenylmethoxy-3-(7-phenylmethoxyheptyl)dec-2-enoate

C35H52O4 — CID 177188889

IUPACtert-butyl 10-phenylmethoxy-3-(7-phenylmethoxyheptyl)dec-2-enoate
SMILESCC(C)(C)OC(=O)C=C(CCCCCCCOCc1ccccc1)CCCCCCCOCc1ccccc1
InChIInChI=1S/C35H52O4/c1-35(2,3)39-34(36)28-31(20-12-6-4-8-18-26-37-29-32-22-14-10-15-23-32)21-13-7-5-9-19-27-38-30-33-24-16-11-17-25-33/h10-11,14-17,22-25,28H,4-9,12-13,18-21,26-27,29-30H2,1-3H3
InChIKeyNOWMWKHCWQGVLE-UHFFFAOYSA-N
MW536.80 g/mol
LogP9.37
Rot. Bonds21

About tert-butyl 10-phenylmethoxy-3-(7-phenylmethoxyheptyl)dec-2-enoate

tert-butyl 10-phenylmethoxy-3-(7-phenylmethoxyheptyl)dec-2-enoate (PubChem CID 177188889) has the molecular formula C35H52O4 and a molecular weight of 536.80 g/mol. Its IUPAC name is tert-butyl 10-phenylmethoxy-3-(7-phenylmethoxyheptyl)dec-2-enoate.

Molecular Properties

Compound Nametert-butyl 10-phenylmethoxy-3-(7-phenylmethoxyheptyl)dec-2-enoate
PubChem CID177188889
Molecular FormulaC35H52O4
Molecular Weight536.80 g/mol
Exact Mass536.39
IUPAC Nametert-butyl 10-phenylmethoxy-3-(7-phenylmethoxyheptyl)dec-2-enoate
SMILESCC(C)(C)OC(=O)C=C(CCCCCCCOCc1ccccc1)CCCCCCCOCc1ccccc1
InChIInChI=1S/C35H52O4/c1-35(2,3)39-34(36)28-31(20-12-6-4-8-18-26-37-29-32-22-14-10-15-23-32)21-13-7-5-9-19-27-38-30-33-24-16-11-17-25-33/h10-11,14-17,22-25,28H,4-9,12-13,18-21,26-27,29-30H2,1-3H3
InChIKeyNOWMWKHCWQGVLE-UHFFFAOYSA-N
XLogP9.37
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.80
LogP ≤ 59.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 10-phenylmethoxy-3-(7-phenylmethoxyheptyl)dec-2-enoate?
The IUPAC name of tert-butyl 10-phenylmethoxy-3-(7-phenylmethoxyheptyl)dec-2-enoate (CID 177188889) is tert-butyl 10-phenylmethoxy-3-(7-phenylmethoxyheptyl)dec-2-enoate.
What is the SMILES notation for tert-butyl 10-phenylmethoxy-3-(7-phenylmethoxyheptyl)dec-2-enoate?
The canonical SMILES for tert-butyl 10-phenylmethoxy-3-(7-phenylmethoxyheptyl)dec-2-enoate is CC(C)(C)OC(=O)C=C(CCCCCCCOCc1ccccc1)CCCCCCCOCc1ccccc1.
What is the InChIKey of tert-butyl 10-phenylmethoxy-3-(7-phenylmethoxyheptyl)dec-2-enoate?
The InChIKey is NOWMWKHCWQGVLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H52O4/c1-35(2,3)39-34(36)28-31(20-12-6-4-8-18-26-37-29-32-22-14-10-15-23-32)21-13-7-5-9-19-27-38-30-33-24-16-11-17-25-33/h10-11,14-17,22-25,28H,4-9,12-13,18-21,26-27,29-30H2,1-3H3.
What are the key properties of tert-butyl 10-phenylmethoxy-3-(7-phenylmethoxyheptyl)dec-2-enoate?
tert-butyl 10-phenylmethoxy-3-(7-phenylmethoxyheptyl)dec-2-enoate has a molecular weight of 536.80 g/mol, XLogP of 9.37, 21 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 10-phenylmethoxy-3-(7-phenylmethoxyheptyl)dec-2-enoate is sourced from PubChem (CID 177188889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).