(3-heptanoyloxy-5-methylphenyl) heptanoate;(3-hexanoyloxy-5-methylphenyl) hexanoate

C40H60O8 — CID 177246744

IUPAC(3-heptanoyloxy-5-methylphenyl) heptanoate;(3-hexanoyloxy-5-methylphenyl) hexanoate
SMILESCCCCCC(=O)Oc1cc(C)cc(OC(=O)CCCCC)c1.CCCCCCC(=O)Oc1cc(C)cc(OC(=O)CCCCCC)c1
InChIInChI=1S/C21H32O4.C19H28O4/c1-4-6-8-10-12-20(22)24-18-14-17(3)15-19(16-18)25-21(23)13-11-9-7-5-2;1-4-6-8-10-18(20)22-16-12-15(3)13-17(14-16)23-19(21)11-9-7-5-2/h14-16H,4-13H2,1-3H3;12-14H,4-11H2,1-3H3
InChIKeyYNCLYJOCFCCQLV-UHFFFAOYSA-N
MW668.91 g/mol
LogP10.71
Rot. Bonds22

About (3-heptanoyloxy-5-methylphenyl) heptanoate;(3-hexanoyloxy-5-methylphenyl) hexanoate

(3-heptanoyloxy-5-methylphenyl) heptanoate;(3-hexanoyloxy-5-methylphenyl) hexanoate (PubChem CID 177246744) has the molecular formula C40H60O8 and a molecular weight of 668.91 g/mol. Its IUPAC name is (3-heptanoyloxy-5-methylphenyl) heptanoate;(3-hexanoyloxy-5-methylphenyl) hexanoate.

Molecular Properties

Compound Name(3-heptanoyloxy-5-methylphenyl) heptanoate;(3-hexanoyloxy-5-methylphenyl) hexanoate
PubChem CID177246744
Molecular FormulaC40H60O8
Molecular Weight668.91 g/mol
Exact Mass668.43
IUPAC Name(3-heptanoyloxy-5-methylphenyl) heptanoate;(3-hexanoyloxy-5-methylphenyl) hexanoate
SMILESCCCCCC(=O)Oc1cc(C)cc(OC(=O)CCCCC)c1.CCCCCCC(=O)Oc1cc(C)cc(OC(=O)CCCCCC)c1
InChIInChI=1S/C21H32O4.C19H28O4/c1-4-6-8-10-12-20(22)24-18-14-17(3)15-19(16-18)25-21(23)13-11-9-7-5-2;1-4-6-8-10-18(20)22-16-12-15(3)13-17(14-16)23-19(21)11-9-7-5-2/h14-16H,4-13H2,1-3H3;12-14H,4-11H2,1-3H3
InChIKeyYNCLYJOCFCCQLV-UHFFFAOYSA-N
XLogP10.71
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds22
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.91
LogP ≤ 510.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[3,5-di(octanoyloxy)phenyl] octanoate
CID 89239822
6-O-(3,5-dimethylphenyl) 1-O-heptyl hexanedioate
CID 91711555
bis(3,5-dimethylphenyl) hexanedioate
CID 91711674
[3-methyl-5-(4-methylnonanoyloxy)phenyl] 4-methylnonanoate
CID 177246682
[3-pentadecanoyloxy-5-[2,4,6-tri(pentadecanoyloxy)phenyl]phenyl] pentadecanoate
CID 102446570
(3,5-dimethylphenyl) 5-chloropentanoate
CID 532701
(3-pentanoyloxyphenyl) hexanoate
CID 91704636
(2,3,5-trimethylphenyl) octanoate
CID 177246695
(2-decanoyloxy-4-methylphenyl) decanoate
CID 140675700
(3,4-dimethylphenyl) octanoate
CID 91711444
1-O-heptyl 10-O-(3-methylphenyl) decanedioate
CID 91704301
10-O-(3-methylphenyl) 1-O-pentyl decanedioate
CID 91704298

Frequently Asked Questions

What is the IUPAC name of (3-heptanoyloxy-5-methylphenyl) heptanoate;(3-hexanoyloxy-5-methylphenyl) hexanoate?
The IUPAC name of (3-heptanoyloxy-5-methylphenyl) heptanoate;(3-hexanoyloxy-5-methylphenyl) hexanoate (CID 177246744) is (3-heptanoyloxy-5-methylphenyl) heptanoate;(3-hexanoyloxy-5-methylphenyl) hexanoate.
What is the SMILES notation for (3-heptanoyloxy-5-methylphenyl) heptanoate;(3-hexanoyloxy-5-methylphenyl) hexanoate?
The canonical SMILES for (3-heptanoyloxy-5-methylphenyl) heptanoate;(3-hexanoyloxy-5-methylphenyl) hexanoate is CCCCCC(=O)Oc1cc(C)cc(OC(=O)CCCCC)c1.CCCCCCC(=O)Oc1cc(C)cc(OC(=O)CCCCCC)c1.
What is the InChIKey of (3-heptanoyloxy-5-methylphenyl) heptanoate;(3-hexanoyloxy-5-methylphenyl) hexanoate?
The InChIKey is YNCLYJOCFCCQLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32O4.C19H28O4/c1-4-6-8-10-12-20(22)24-18-14-17(3)15-19(16-18)25-21(23)13-11-9-7-5-2;1-4-6-8-10-18(20)22-16-12-15(3)13-17(14-16)23-19(21)11-9-7-5-2/h14-16H,4-13H2,1-3H3;12-14H,4-11H2,1-3H3.
What are the key properties of (3-heptanoyloxy-5-methylphenyl) heptanoate;(3-hexanoyloxy-5-methylphenyl) hexanoate?
(3-heptanoyloxy-5-methylphenyl) heptanoate;(3-hexanoyloxy-5-methylphenyl) hexanoate has a molecular weight of 668.91 g/mol, XLogP of 10.71, 22 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3-heptanoyloxy-5-methylphenyl) heptanoate;(3-hexanoyloxy-5-methylphenyl) hexanoate is sourced from PubChem (CID 177246744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).