CID 10553730

C26H29O3 — CID 10553730

IUPAC—
SMILESCCCCCCCCOc1ccc(C(=O)Oc2ccc([C]3[CH][CH][CH][CH]3)cc2)cc1
InChIInChI=1S/C26H29O3/c1-2-3-4-5-6-9-20-28-24-16-14-23(15-17-24)26(27)29-25-18-12-22(13-19-25)21-10-7-8-11-21/h7-8,10-19H,2-6,9,20H2,1H3
InChIKeyDFYXTRQDCOMTND-UHFFFAOYSA-N
MW389.52 g/mol
LogP6.40
Rot. Bonds11

About CID 10553730

CID 10553730 (PubChem CID 10553730) has the molecular formula C26H29O3 and a molecular weight of 389.52 g/mol.

Molecular Properties

Compound NameCID 10553730
PubChem CID10553730
Molecular FormulaC26H29O3
Molecular Weight389.52 g/mol
Exact Mass389.21
IUPAC Name—
SMILESCCCCCCCCOc1ccc(C(=O)Oc2ccc([C]3[CH][CH][CH][CH]3)cc2)cc1
InChIInChI=1S/C26H29O3/c1-2-3-4-5-6-9-20-28-24-16-14-23(15-17-24)26(27)29-25-18-12-22(13-19-25)21-10-7-8-11-21/h7-8,10-19H,2-6,9,20H2,1H3
InChIKeyDFYXTRQDCOMTND-UHFFFAOYSA-N
XLogP6.40
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.52
LogP ≤ 56.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

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[4-(4-undecoxybenzoyl)oxyphenyl] 4-undecoxybenzoate
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(4-heptoxyphenyl) 4-heptoxybenzoate
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(4-hexoxyphenyl) 4-nonoxybenzoate
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(4-butoxyphenyl) 4-undecoxybenzoate
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Frequently Asked Questions

What is the IUPAC name of CID 10553730?
The IUPAC name of CID 10553730 (CID 10553730) is not available.
What is the SMILES notation for CID 10553730?
The canonical SMILES for CID 10553730 is CCCCCCCCOc1ccc(C(=O)Oc2ccc([C]3[CH][CH][CH][CH]3)cc2)cc1.
What is the InChIKey of CID 10553730?
The InChIKey is DFYXTRQDCOMTND-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29O3/c1-2-3-4-5-6-9-20-28-24-16-14-23(15-17-24)26(27)29-25-18-12-22(13-19-25)21-10-7-8-11-21/h7-8,10-19H,2-6,9,20H2,1H3.
What are the key properties of CID 10553730?
CID 10553730 has a molecular weight of 389.52 g/mol, XLogP of 6.40, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 10553730 is sourced from PubChem (CID 10553730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).