methyl 8-[4-(2-acetyloxyoctyl)cyclobut-2-en-1-yl]octanoate;methyl 8-(4-octylcyclobut-2-en-1-yl)octanoate

C44H78O6 — CID 161165200

IUPACmethyl 8-[4-(2-acetyloxyoctyl)cyclobut-2-en-1-yl]octanoate;methyl 8-(4-octylcyclobut-2-en-1-yl)octanoate
SMILESCCCCCCC(CC1C=CC1CCCCCCCC(=O)OC)OC(C)=O.CCCCCCCCC1C=CC1CCCCCCCC(=O)OC
InChIInChI=1S/C23H40O4.C21H38O2/c1-4-5-6-11-14-22(27-19(2)24)18-21-17-16-20(21)13-10-8-7-9-12-15-23(25)26-3;1-3-4-5-6-8-11-14-19-17-18-20(19)15-12-9-7-10-13-16-21(22)23-2/h16-17,20-22H,4-15,18H2,1-3H3;17-20H,3-16H2,1-2H3
InChIKeyUQKYJHVTTSAMHH-UHFFFAOYSA-N
MW703.10 g/mol
LogP12.43
Rot. Bonds31

About methyl 8-[4-(2-acetyloxyoctyl)cyclobut-2-en-1-yl]octanoate;methyl 8-(4-octylcyclobut-2-en-1-yl)octanoate

methyl 8-[4-(2-acetyloxyoctyl)cyclobut-2-en-1-yl]octanoate;methyl 8-(4-octylcyclobut-2-en-1-yl)octanoate (PubChem CID 161165200) has the molecular formula C44H78O6 and a molecular weight of 703.10 g/mol. Its IUPAC name is methyl 8-[4-(2-acetyloxyoctyl)cyclobut-2-en-1-yl]octanoate;methyl 8-(4-octylcyclobut-2-en-1-yl)octanoate.

Molecular Properties

Compound Namemethyl 8-[4-(2-acetyloxyoctyl)cyclobut-2-en-1-yl]octanoate;methyl 8-(4-octylcyclobut-2-en-1-yl)octanoate
PubChem CID161165200
Molecular FormulaC44H78O6
Molecular Weight703.10 g/mol
Exact Mass702.58
IUPAC Namemethyl 8-[4-(2-acetyloxyoctyl)cyclobut-2-en-1-yl]octanoate;methyl 8-(4-octylcyclobut-2-en-1-yl)octanoate
SMILESCCCCCCC(CC1C=CC1CCCCCCCC(=O)OC)OC(C)=O.CCCCCCCCC1C=CC1CCCCCCCC(=O)OC
InChIInChI=1S/C23H40O4.C21H38O2/c1-4-5-6-11-14-22(27-19(2)24)18-21-17-16-20(21)13-10-8-7-9-12-15-23(25)26-3;1-3-4-5-6-8-11-14-19-17-18-20(19)15-12-9-7-10-13-16-21(22)23-2/h16-17,20-22H,4-15,18H2,1-3H3;17-20H,3-16H2,1-2H3
InChIKeyUQKYJHVTTSAMHH-UHFFFAOYSA-N
XLogP12.43
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds31
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.10
LogP ≤ 512.43
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'}

Analyze methyl 8-[4-(2-acetyloxyoctyl)cyclobut-2-en-1-yl]octanoate;methyl 8-(4-octylcyclobut-2-en-1-yl)octanoate with MolForge

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Related Compounds

methyl 8-[(1R,4S)-4-octylcyclobut-2-en-1-yl]octanoate
CID 118183083
methyl 9-acetyloxyoctadecanoate;methyl 9,13-diacetyloxyoctadecanoate;methyl hexadecanoate;methyl octadecanoate
CID 159123511
methyl 14-acetyloxyhexadecanoate
CID 71410392
methyl 9,10-diacetyloxyoctadecanoate
CID 14345254
methyl 13-hexadecanoyloxyoctadecanoate
CID 175533930
methyl (13R)-13-methoxynonadecanoate
CID 163048020
methyl 7-[(1S,5R)-5-[(E,3S)-3-hydroxyoct-1-enyl]-4-oxocyclopent-2-en-1-yl]heptanoate
CID 10383254
methanol;methyl decanoate
CID 174459243
methyl 13-(3-pentyloxiran-2-yl)-5-trimethylsilyloxytridecanoate
CID 91696955
3-(10-acetyloxyhexadecanoyloxy)propyl 14-acetyloxyicosanoate
CID 166582210
(18-methoxy-18-oxooctadecan-7-yl) 12-hydroxyoctadecanoate
CID 88854004
3-(9-acetyloxyoctadecanoyloxy)propyl 8-acetyloxyoctadecanoate
CID 166581991

Frequently Asked Questions

What is the IUPAC name of methyl 8-[4-(2-acetyloxyoctyl)cyclobut-2-en-1-yl]octanoate;methyl 8-(4-octylcyclobut-2-en-1-yl)octanoate?
The IUPAC name of methyl 8-[4-(2-acetyloxyoctyl)cyclobut-2-en-1-yl]octanoate;methyl 8-(4-octylcyclobut-2-en-1-yl)octanoate (CID 161165200) is methyl 8-[4-(2-acetyloxyoctyl)cyclobut-2-en-1-yl]octanoate;methyl 8-(4-octylcyclobut-2-en-1-yl)octanoate.
What is the SMILES notation for methyl 8-[4-(2-acetyloxyoctyl)cyclobut-2-en-1-yl]octanoate;methyl 8-(4-octylcyclobut-2-en-1-yl)octanoate?
The canonical SMILES for methyl 8-[4-(2-acetyloxyoctyl)cyclobut-2-en-1-yl]octanoate;methyl 8-(4-octylcyclobut-2-en-1-yl)octanoate is CCCCCCC(CC1C=CC1CCCCCCCC(=O)OC)OC(C)=O.CCCCCCCCC1C=CC1CCCCCCCC(=O)OC.
What is the InChIKey of methyl 8-[4-(2-acetyloxyoctyl)cyclobut-2-en-1-yl]octanoate;methyl 8-(4-octylcyclobut-2-en-1-yl)octanoate?
The InChIKey is UQKYJHVTTSAMHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H40O4.C21H38O2/c1-4-5-6-11-14-22(27-19(2)24)18-21-17-16-20(21)13-10-8-7-9-12-15-23(25)26-3;1-3-4-5-6-8-11-14-19-17-18-20(19)15-12-9-7-10-13-16-21(22)23-2/h16-17,20-22H,4-15,18H2,1-3H3;17-20H,3-16H2,1-2H3.
What are the key properties of methyl 8-[4-(2-acetyloxyoctyl)cyclobut-2-en-1-yl]octanoate;methyl 8-(4-octylcyclobut-2-en-1-yl)octanoate?
methyl 8-[4-(2-acetyloxyoctyl)cyclobut-2-en-1-yl]octanoate;methyl 8-(4-octylcyclobut-2-en-1-yl)octanoate has a molecular weight of 703.10 g/mol, XLogP of 12.43, 31 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-[4-(2-acetyloxyoctyl)cyclobut-2-en-1-yl]octanoate;methyl 8-(4-octylcyclobut-2-en-1-yl)octanoate is sourced from PubChem (CID 161165200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).