7-[(2S)-2-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-5-hydroxycyclopent-3-en-1-yl]hept-5-enoic acid

C24H40O5 — CID 91230175

IUPAC7-[(2S)-2-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-5-hydroxycyclopent-3-en-1-yl]hept-5-enoic acid
SMILESCCCCCCCC1(CC[C@H]2C=CC(O)C2CC=CCCCC(=O)O)OCCO1
InChIInChI=1S/C24H40O5/c1-2-3-4-7-10-16-24(28-18-19-29-24)17-15-20-13-14-22(25)21(20)11-8-5-6-9-12-23(26)27/h5,8,13-14,20-22,25H,2-4,6-7,9-12,15-19H2,1H3,(H,26,27)/t20-,21?,22?/m1/s1
InChIKeyKQYOBDDSPJGBTL-ITAUSPCMSA-N
MW408.58 g/mol
LogP5.23
Rot. Bonds15

About 7-[(2S)-2-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-5-hydroxycyclopent-3-en-1-yl]hept-5-enoic acid

7-[(2S)-2-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-5-hydroxycyclopent-3-en-1-yl]hept-5-enoic acid (PubChem CID 91230175) has the molecular formula C24H40O5 and a molecular weight of 408.58 g/mol. Its IUPAC name is 7-[(2S)-2-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-5-hydroxycyclopent-3-en-1-yl]hept-5-enoic acid.

Molecular Properties

Compound Name7-[(2S)-2-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-5-hydroxycyclopent-3-en-1-yl]hept-5-enoic acid
PubChem CID91230175
Molecular FormulaC24H40O5
Molecular Weight408.58 g/mol
Exact Mass408.29
IUPAC Name7-[(2S)-2-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-5-hydroxycyclopent-3-en-1-yl]hept-5-enoic acid
SMILESCCCCCCCC1(CC[C@H]2C=CC(O)C2CC=CCCCC(=O)O)OCCO1
InChIInChI=1S/C24H40O5/c1-2-3-4-7-10-16-24(28-18-19-29-24)17-15-20-13-14-22(25)21(20)11-8-5-6-9-12-23(26)27/h5,8,13-14,20-22,25H,2-4,6-7,9-12,15-19H2,1H3,(H,26,27)/t20-,21?,22?/m1/s1
InChIKeyKQYOBDDSPJGBTL-ITAUSPCMSA-N
XLogP5.23
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.58
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

methyl 7-[(2S)-2-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-5-hydroxycyclopent-3-en-1-yl]hept-5-enoate
CID 90826979
(Z)-7-[(2R)-5-hydroxy-2-[2-(2-pentyl-1,3-dioxolan-2-yl)ethyl]-3-phosphanyloxycyclopentyl]hept-5-enoic acid
CID 59963403
(E)-7-[(1S,2R,5S)-2-hydroxy-5-[(E)-oct-2-enyl]cyclopent-3-en-1-yl]hept-5-enoic acid
CID 102278603
12-(2-nonyl-1,3-dioxolan-2-yl)dodecanoic acid
CID 123235392
propan-2-yl 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[2-(2-pentyl-1,3-dioxolan-2-yl)ethyl]cyclopentyl]hept-5-enoate
CID 91231233
9-[6-(8-carboxyoctyl)-4-hexyl-5-oct-2-enylcyclohex-2-en-1-yl]nonanoic acid
CID 139890900
propan-2-yl (Z)-11-[(1R,2R,3R,5S)-2-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-3,5-dihydroxycyclopentyl]undec-9-enoate
CID 70148468
actinium;methyl (Z)-7-[(2R,3R,5S)-3-acetylsulfanyl-5-hydroxy-2-[2-(2-pentyl-1,3-dioxolan-2-yl)ethyl]cyclopentyl]hept-5-enoate
CID 59071386
methyl (E)-7-[5-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[2-(2-pentyl-1,3-dioxolan-2-yl)ethyl]cyclopentyl]hept-5-enoate
CID 22088138
2-heptadec-8-enyl-2-heptyl-1,3-dioxolane
CID 72578433
7-[(1R,4R,5R,6R)-6-oct-2-enyl-2,3-dioxabicyclo[2.2.1]heptan-5-yl]hept-5-enoic acid
CID 88845484
(5E,8E)-10-[(2S,3R)-3-[(E)-oct-2-enyl]oxiran-2-yl]deca-5,8-dienoic acid
CID 11609450

Frequently Asked Questions

What is the IUPAC name of 7-[(2S)-2-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-5-hydroxycyclopent-3-en-1-yl]hept-5-enoic acid?
The IUPAC name of 7-[(2S)-2-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-5-hydroxycyclopent-3-en-1-yl]hept-5-enoic acid (CID 91230175) is 7-[(2S)-2-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-5-hydroxycyclopent-3-en-1-yl]hept-5-enoic acid.
What is the SMILES notation for 7-[(2S)-2-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-5-hydroxycyclopent-3-en-1-yl]hept-5-enoic acid?
The canonical SMILES for 7-[(2S)-2-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-5-hydroxycyclopent-3-en-1-yl]hept-5-enoic acid is CCCCCCCC1(CC[C@H]2C=CC(O)C2CC=CCCCC(=O)O)OCCO1.
What is the InChIKey of 7-[(2S)-2-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-5-hydroxycyclopent-3-en-1-yl]hept-5-enoic acid?
The InChIKey is KQYOBDDSPJGBTL-ITAUSPCMSA-N. The full InChI is InChI=1S/C24H40O5/c1-2-3-4-7-10-16-24(28-18-19-29-24)17-15-20-13-14-22(25)21(20)11-8-5-6-9-12-23(26)27/h5,8,13-14,20-22,25H,2-4,6-7,9-12,15-19H2,1H3,(H,26,27)/t20-,21?,22?/m1/s1.
What are the key properties of 7-[(2S)-2-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-5-hydroxycyclopent-3-en-1-yl]hept-5-enoic acid?
7-[(2S)-2-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-5-hydroxycyclopent-3-en-1-yl]hept-5-enoic acid has a molecular weight of 408.58 g/mol, XLogP of 5.23, 15 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2S)-2-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-5-hydroxycyclopent-3-en-1-yl]hept-5-enoic acid is sourced from PubChem (CID 91230175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).