(2-heptanoyloxy-3-octoxyphenyl) heptanoate

C28H46O5 — CID 90024985

IUPAC(2-heptanoyloxy-3-octoxyphenyl) heptanoate
SMILESCCCCCCCCOc1cccc(OC(=O)CCCCCC)c1OC(=O)CCCCCC
InChIInChI=1S/C28H46O5/c1-4-7-10-13-14-17-23-31-24-19-18-20-25(32-26(29)21-15-11-8-5-2)28(24)33-27(30)22-16-12-9-6-3/h18-20H,4-17,21-23H2,1-3H3
InChIKeyPKWDCCGMQAKPOQ-UHFFFAOYSA-N
MW462.67 g/mol
LogP8.18
Rot. Bonds20

About (2-heptanoyloxy-3-octoxyphenyl) heptanoate

(2-heptanoyloxy-3-octoxyphenyl) heptanoate (PubChem CID 90024985) has the molecular formula C28H46O5 and a molecular weight of 462.67 g/mol. Its IUPAC name is (2-heptanoyloxy-3-octoxyphenyl) heptanoate.

Molecular Properties

Compound Name(2-heptanoyloxy-3-octoxyphenyl) heptanoate
PubChem CID90024985
Molecular FormulaC28H46O5
Molecular Weight462.67 g/mol
Exact Mass462.33
IUPAC Name(2-heptanoyloxy-3-octoxyphenyl) heptanoate
SMILESCCCCCCCCOc1cccc(OC(=O)CCCCCC)c1OC(=O)CCCCCC
InChIInChI=1S/C28H46O5/c1-4-7-10-13-14-17-23-31-24-19-18-20-25(32-26(29)21-15-11-8-5-2)28(24)33-27(30)22-16-12-9-6-3/h18-20H,4-17,21-23H2,1-3H3
InChIKeyPKWDCCGMQAKPOQ-UHFFFAOYSA-N
XLogP8.18
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.67
LogP ≤ 58.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

(2-pentanoyloxy-3-pentoxyphenyl) pentanoate
CID 90032453
[2,3-di(octadecanoyloxy)phenyl] octadecanoate
CID 172679965
(3-nonoxy-2-propanoyloxyphenyl) propanoate
CID 90024592
(2-heptanoyloxy-3-methoxyphenyl) heptanoate
CID 90024942
(2-heptanoyloxy-3-methylphenyl) heptanoate
CID 90024069
(3-chloro-2-nonanoyloxyphenyl) nonanoate
CID 140675728
(3-hexyl-2-octanoyloxyphenyl) octanoate
CID 90025044
(2-octanoyloxy-3-pentylphenyl) octanoate
CID 90031698
(2-heptanoyloxy-3-hexylphenyl) heptanoate
CID 90023843
(2-heptanoyloxy-3-heptylphenyl) heptanoate
CID 90024694
(2-nonanoyloxyphenyl) undecanoate
CID 90023956
10-O-naphthalen-1-yl 1-O-pentyl decanedioate
CID 91718885

Frequently Asked Questions

What is the IUPAC name of (2-heptanoyloxy-3-octoxyphenyl) heptanoate?
The IUPAC name of (2-heptanoyloxy-3-octoxyphenyl) heptanoate (CID 90024985) is (2-heptanoyloxy-3-octoxyphenyl) heptanoate.
What is the SMILES notation for (2-heptanoyloxy-3-octoxyphenyl) heptanoate?
The canonical SMILES for (2-heptanoyloxy-3-octoxyphenyl) heptanoate is CCCCCCCCOc1cccc(OC(=O)CCCCCC)c1OC(=O)CCCCCC.
What is the InChIKey of (2-heptanoyloxy-3-octoxyphenyl) heptanoate?
The InChIKey is PKWDCCGMQAKPOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H46O5/c1-4-7-10-13-14-17-23-31-24-19-18-20-25(32-26(29)21-15-11-8-5-2)28(24)33-27(30)22-16-12-9-6-3/h18-20H,4-17,21-23H2,1-3H3.
What are the key properties of (2-heptanoyloxy-3-octoxyphenyl) heptanoate?
(2-heptanoyloxy-3-octoxyphenyl) heptanoate has a molecular weight of 462.67 g/mol, XLogP of 8.18, 20 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-heptanoyloxy-3-octoxyphenyl) heptanoate is sourced from PubChem (CID 90024985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).