2-methyl-7-[(1R,2R)-2-[(1E)-9-methyldeca-1,8-dienyl]-5-oxocyclopentyl]-2,3-bis(oxan-2-yloxy)heptanoic acid

C34H56O7 — CID 22800692

IUPAC2-methyl-7-[(1R,2R)-2-[(1E)-9-methyldeca-1,8-dienyl]-5-oxocyclopentyl]-2,3-bis(oxan-2-yloxy)heptanoic acid
SMILESCC(C)=CCCCCC/C=C/[C@H]1CCC(=O)[C@@H]1CCCCC(OC1CCCCO1)C(C)(OC1CCCCO1)C(=O)O
InChIInChI=1S/C34H56O7/c1-26(2)16-8-6-4-5-7-9-17-27-22-23-29(35)28(27)18-10-11-19-30(40-31-20-12-14-24-38-31)34(3,33(36)37)41-32-21-13-15-25-39-32/h9,16-17,27-28,30-32H,4-8,10-15,18-25H2,1-3H3,(H,36,37)/b17-9+/t27-,28+,30?,31?,32?,34?/m0/s1
InChIKeyCMHDSEZYRSGGQQ-DWFQSCMLSA-N
MW576.82 g/mol
LogP7.91
Rot. Bonds18

About 2-methyl-7-[(1R,2R)-2-[(1E)-9-methyldeca-1,8-dienyl]-5-oxocyclopentyl]-2,3-bis(oxan-2-yloxy)heptanoic acid

2-methyl-7-[(1R,2R)-2-[(1E)-9-methyldeca-1,8-dienyl]-5-oxocyclopentyl]-2,3-bis(oxan-2-yloxy)heptanoic acid (PubChem CID 22800692) has the molecular formula C34H56O7 and a molecular weight of 576.82 g/mol. Its IUPAC name is 2-methyl-7-[(1R,2R)-2-[(1E)-9-methyldeca-1,8-dienyl]-5-oxocyclopentyl]-2,3-bis(oxan-2-yloxy)heptanoic acid.

Molecular Properties

Compound Name2-methyl-7-[(1R,2R)-2-[(1E)-9-methyldeca-1,8-dienyl]-5-oxocyclopentyl]-2,3-bis(oxan-2-yloxy)heptanoic acid
PubChem CID22800692
Molecular FormulaC34H56O7
Molecular Weight576.82 g/mol
Exact Mass576.40
IUPAC Name2-methyl-7-[(1R,2R)-2-[(1E)-9-methyldeca-1,8-dienyl]-5-oxocyclopentyl]-2,3-bis(oxan-2-yloxy)heptanoic acid
SMILESCC(C)=CCCCCC/C=C/[C@H]1CCC(=O)[C@@H]1CCCCC(OC1CCCCO1)C(C)(OC1CCCCO1)C(=O)O
InChIInChI=1S/C34H56O7/c1-26(2)16-8-6-4-5-7-9-17-27-22-23-29(35)28(27)18-10-11-19-30(40-31-20-12-14-24-38-31)34(3,33(36)37)41-32-21-13-15-25-39-32/h9,16-17,27-28,30-32H,4-8,10-15,18-25H2,1-3H3,(H,36,37)/b17-9+/t27-,28+,30?,31?,32?,34?/m0/s1
InChIKeyCMHDSEZYRSGGQQ-DWFQSCMLSA-N
XLogP7.91
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.82
LogP ≤ 57.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-7-[(1R,2R)-2-[(1E)-9-methyldeca-1,8-dienyl]-5-oxocyclopentyl]-2,3-bis(oxan-2-yloxy)heptanoic acid?
The IUPAC name of 2-methyl-7-[(1R,2R)-2-[(1E)-9-methyldeca-1,8-dienyl]-5-oxocyclopentyl]-2,3-bis(oxan-2-yloxy)heptanoic acid (CID 22800692) is 2-methyl-7-[(1R,2R)-2-[(1E)-9-methyldeca-1,8-dienyl]-5-oxocyclopentyl]-2,3-bis(oxan-2-yloxy)heptanoic acid.
What is the SMILES notation for 2-methyl-7-[(1R,2R)-2-[(1E)-9-methyldeca-1,8-dienyl]-5-oxocyclopentyl]-2,3-bis(oxan-2-yloxy)heptanoic acid?
The canonical SMILES for 2-methyl-7-[(1R,2R)-2-[(1E)-9-methyldeca-1,8-dienyl]-5-oxocyclopentyl]-2,3-bis(oxan-2-yloxy)heptanoic acid is CC(C)=CCCCCC/C=C/[C@H]1CCC(=O)[C@@H]1CCCCC(OC1CCCCO1)C(C)(OC1CCCCO1)C(=O)O.
What is the InChIKey of 2-methyl-7-[(1R,2R)-2-[(1E)-9-methyldeca-1,8-dienyl]-5-oxocyclopentyl]-2,3-bis(oxan-2-yloxy)heptanoic acid?
The InChIKey is CMHDSEZYRSGGQQ-DWFQSCMLSA-N. The full InChI is InChI=1S/C34H56O7/c1-26(2)16-8-6-4-5-7-9-17-27-22-23-29(35)28(27)18-10-11-19-30(40-31-20-12-14-24-38-31)34(3,33(36)37)41-32-21-13-15-25-39-32/h9,16-17,27-28,30-32H,4-8,10-15,18-25H2,1-3H3,(H,36,37)/b17-9+/t27-,28+,30?,31?,32?,34?/m0/s1.
What are the key properties of 2-methyl-7-[(1R,2R)-2-[(1E)-9-methyldeca-1,8-dienyl]-5-oxocyclopentyl]-2,3-bis(oxan-2-yloxy)heptanoic acid?
2-methyl-7-[(1R,2R)-2-[(1E)-9-methyldeca-1,8-dienyl]-5-oxocyclopentyl]-2,3-bis(oxan-2-yloxy)heptanoic acid has a molecular weight of 576.82 g/mol, XLogP of 7.91, 18 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-7-[(1R,2R)-2-[(1E)-9-methyldeca-1,8-dienyl]-5-oxocyclopentyl]-2,3-bis(oxan-2-yloxy)heptanoic acid is sourced from PubChem (CID 22800692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).