2-(17,18-dihydroxy-16,19-dioxotetratriacontan-17-yl)-2-hydroxycyclopentane-1,3-dione

C39H70O7 — CID 66665346

IUPAC2-(17,18-dihydroxy-16,19-dioxotetratriacontan-17-yl)-2-hydroxycyclopentane-1,3-dione
SMILESCCCCCCCCCCCCCCCC(=O)C(O)C(O)(C(=O)CCCCCCCCCCCCCCC)C1(O)C(=O)CCC1=O
InChIInChI=1S/C39H70O7/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33(40)37(44)39(46,38(45)35(42)31-32-36(38)43)34(41)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h37,44-46H,3-32H2,1-2H3
InChIKeyAESMPZKOPZAJBQ-UHFFFAOYSA-N
MW650.98 g/mol
LogP8.84
Rot. Bonds32

About 2-(17,18-dihydroxy-16,19-dioxotetratriacontan-17-yl)-2-hydroxycyclopentane-1,3-dione

2-(17,18-dihydroxy-16,19-dioxotetratriacontan-17-yl)-2-hydroxycyclopentane-1,3-dione (PubChem CID 66665346) has the molecular formula C39H70O7 and a molecular weight of 650.98 g/mol. Its IUPAC name is 2-(17,18-dihydroxy-16,19-dioxotetratriacontan-17-yl)-2-hydroxycyclopentane-1,3-dione.

Molecular Properties

Compound Name2-(17,18-dihydroxy-16,19-dioxotetratriacontan-17-yl)-2-hydroxycyclopentane-1,3-dione
PubChem CID66665346
Molecular FormulaC39H70O7
Molecular Weight650.98 g/mol
Exact Mass650.51
IUPAC Name2-(17,18-dihydroxy-16,19-dioxotetratriacontan-17-yl)-2-hydroxycyclopentane-1,3-dione
SMILESCCCCCCCCCCCCCCCC(=O)C(O)C(O)(C(=O)CCCCCCCCCCCCCCC)C1(O)C(=O)CCC1=O
InChIInChI=1S/C39H70O7/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33(40)37(44)39(46,38(45)35(42)31-32-36(38)43)34(41)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h37,44-46H,3-32H2,1-2H3
InChIKeyAESMPZKOPZAJBQ-UHFFFAOYSA-N
XLogP8.84
TPSA128.97 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds32
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.98
LogP ≤ 58.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(17,18-dihydroxy-16,19-dioxotetratriacontan-17-yl)-2-hydroxycyclopentane-1,3-dione?
The IUPAC name of 2-(17,18-dihydroxy-16,19-dioxotetratriacontan-17-yl)-2-hydroxycyclopentane-1,3-dione (CID 66665346) is 2-(17,18-dihydroxy-16,19-dioxotetratriacontan-17-yl)-2-hydroxycyclopentane-1,3-dione.
What is the SMILES notation for 2-(17,18-dihydroxy-16,19-dioxotetratriacontan-17-yl)-2-hydroxycyclopentane-1,3-dione?
The canonical SMILES for 2-(17,18-dihydroxy-16,19-dioxotetratriacontan-17-yl)-2-hydroxycyclopentane-1,3-dione is CCCCCCCCCCCCCCCC(=O)C(O)C(O)(C(=O)CCCCCCCCCCCCCCC)C1(O)C(=O)CCC1=O.
What is the InChIKey of 2-(17,18-dihydroxy-16,19-dioxotetratriacontan-17-yl)-2-hydroxycyclopentane-1,3-dione?
The InChIKey is AESMPZKOPZAJBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H70O7/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33(40)37(44)39(46,38(45)35(42)31-32-36(38)43)34(41)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h37,44-46H,3-32H2,1-2H3.
What are the key properties of 2-(17,18-dihydroxy-16,19-dioxotetratriacontan-17-yl)-2-hydroxycyclopentane-1,3-dione?
2-(17,18-dihydroxy-16,19-dioxotetratriacontan-17-yl)-2-hydroxycyclopentane-1,3-dione has a molecular weight of 650.98 g/mol, XLogP of 8.84, 32 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(17,18-dihydroxy-16,19-dioxotetratriacontan-17-yl)-2-hydroxycyclopentane-1,3-dione is sourced from PubChem (CID 66665346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).