methyl 5-acetyloxy-5-[(1R,6S)-6-[(1E,3E)-5-acetyloxytrideca-1,3-dienyl]cyclohex-3-en-1-yl]pentanoate

C29H46O6 — CID 14851440

IUPACmethyl 5-acetyloxy-5-[(1R,6S)-6-[(1E,3E)-5-acetyloxytrideca-1,3-dienyl]cyclohex-3-en-1-yl]pentanoate
SMILESCCCCCCCCC(/C=C/C=C/[C@@H]1CC=CC[C@H]1C(CCCC(=O)OC)OC(C)=O)OC(C)=O
InChIInChI=1S/C29H46O6/c1-5-6-7-8-9-10-18-26(34-23(2)30)19-13-11-16-25-17-12-14-20-27(25)28(35-24(3)31)21-15-22-29(32)33-4/h11-14,16,19,25-28H,5-10,15,17-18,20-22H2,1-4H3/b16-11+,19-13+/t25-,26?,27-,28?/m1/s1
InChIKeyIEHPCWSUHKBOIH-VBDCCKPSSA-N
MW490.68 g/mol
LogP6.64
Rot. Bonds17

About methyl 5-acetyloxy-5-[(1R,6S)-6-[(1E,3E)-5-acetyloxytrideca-1,3-dienyl]cyclohex-3-en-1-yl]pentanoate

methyl 5-acetyloxy-5-[(1R,6S)-6-[(1E,3E)-5-acetyloxytrideca-1,3-dienyl]cyclohex-3-en-1-yl]pentanoate (PubChem CID 14851440) has the molecular formula C29H46O6 and a molecular weight of 490.68 g/mol. Its IUPAC name is methyl 5-acetyloxy-5-[(1R,6S)-6-[(1E,3E)-5-acetyloxytrideca-1,3-dienyl]cyclohex-3-en-1-yl]pentanoate.

Molecular Properties

Compound Namemethyl 5-acetyloxy-5-[(1R,6S)-6-[(1E,3E)-5-acetyloxytrideca-1,3-dienyl]cyclohex-3-en-1-yl]pentanoate
PubChem CID14851440
Molecular FormulaC29H46O6
Molecular Weight490.68 g/mol
Exact Mass490.33
IUPAC Namemethyl 5-acetyloxy-5-[(1R,6S)-6-[(1E,3E)-5-acetyloxytrideca-1,3-dienyl]cyclohex-3-en-1-yl]pentanoate
SMILESCCCCCCCCC(/C=C/C=C/[C@@H]1CC=CC[C@H]1C(CCCC(=O)OC)OC(C)=O)OC(C)=O
InChIInChI=1S/C29H46O6/c1-5-6-7-8-9-10-18-26(34-23(2)30)19-13-11-16-25-17-12-14-20-27(25)28(35-24(3)31)21-15-22-29(32)33-4/h11-14,16,19,25-28H,5-10,15,17-18,20-22H2,1-4H3/b16-11+,19-13+/t25-,26?,27-,28?/m1/s1
InChIKeyIEHPCWSUHKBOIH-VBDCCKPSSA-N
XLogP6.64
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.68
LogP ≤ 56.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 5-acetyloxy-5-[(1R,6S)-6-[(1E,3E)-5-acetyloxytrideca-1,3-dienyl]cyclohex-3-en-1-yl]pentanoate?
The IUPAC name of methyl 5-acetyloxy-5-[(1R,6S)-6-[(1E,3E)-5-acetyloxytrideca-1,3-dienyl]cyclohex-3-en-1-yl]pentanoate (CID 14851440) is methyl 5-acetyloxy-5-[(1R,6S)-6-[(1E,3E)-5-acetyloxytrideca-1,3-dienyl]cyclohex-3-en-1-yl]pentanoate.
What is the SMILES notation for methyl 5-acetyloxy-5-[(1R,6S)-6-[(1E,3E)-5-acetyloxytrideca-1,3-dienyl]cyclohex-3-en-1-yl]pentanoate?
The canonical SMILES for methyl 5-acetyloxy-5-[(1R,6S)-6-[(1E,3E)-5-acetyloxytrideca-1,3-dienyl]cyclohex-3-en-1-yl]pentanoate is CCCCCCCCC(/C=C/C=C/[C@@H]1CC=CC[C@H]1C(CCCC(=O)OC)OC(C)=O)OC(C)=O.
What is the InChIKey of methyl 5-acetyloxy-5-[(1R,6S)-6-[(1E,3E)-5-acetyloxytrideca-1,3-dienyl]cyclohex-3-en-1-yl]pentanoate?
The InChIKey is IEHPCWSUHKBOIH-VBDCCKPSSA-N. The full InChI is InChI=1S/C29H46O6/c1-5-6-7-8-9-10-18-26(34-23(2)30)19-13-11-16-25-17-12-14-20-27(25)28(35-24(3)31)21-15-22-29(32)33-4/h11-14,16,19,25-28H,5-10,15,17-18,20-22H2,1-4H3/b16-11+,19-13+/t25-,26?,27-,28?/m1/s1.
What are the key properties of methyl 5-acetyloxy-5-[(1R,6S)-6-[(1E,3E)-5-acetyloxytrideca-1,3-dienyl]cyclohex-3-en-1-yl]pentanoate?
methyl 5-acetyloxy-5-[(1R,6S)-6-[(1E,3E)-5-acetyloxytrideca-1,3-dienyl]cyclohex-3-en-1-yl]pentanoate has a molecular weight of 490.68 g/mol, XLogP of 6.64, 17 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-acetyloxy-5-[(1R,6S)-6-[(1E,3E)-5-acetyloxytrideca-1,3-dienyl]cyclohex-3-en-1-yl]pentanoate is sourced from PubChem (CID 14851440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).