3-[3-[[2-(cyclodecapentaenyl)cyclopropyl]methoxy]phenyl]-3-cyclopropyl-2-methylpropanoic acid

C27H30O3 — CID 123594613

IUPAC3-[3-[[2-(cyclodecapentaenyl)cyclopropyl]methoxy]phenyl]-3-cyclopropyl-2-methylpropanoic acid
SMILESCC(C(=O)O)C(c1cccc(OCC2CC2c2ccccccccc2)c1)C1CC1
InChIInChI=1S/C27H30O3/c1-19(27(28)29)26(21-14-15-21)22-12-9-13-24(16-22)30-18-23-17-25(23)20-10-7-5-3-2-4-6-8-11-20/h2-13,16,19,21,23,25-26H,14-15,17-18H2,1H3,(H,28,29)/b3-2-,4-2-,5-3-,6-4+,7-5+,8-6+,10-7+,11-8-,20-10+,20-11+
InChIKeyWVFDXKPNVWRITG-QGUKPKLWSA-N
MW402.53 g/mol
LogP6.21
Rot. Bonds8

About 3-[3-[[2-(cyclodecapentaenyl)cyclopropyl]methoxy]phenyl]-3-cyclopropyl-2-methylpropanoic acid

3-[3-[[2-(cyclodecapentaenyl)cyclopropyl]methoxy]phenyl]-3-cyclopropyl-2-methylpropanoic acid (PubChem CID 123594613) has the molecular formula C27H30O3 and a molecular weight of 402.53 g/mol. Its IUPAC name is 3-[3-[[2-(cyclodecapentaenyl)cyclopropyl]methoxy]phenyl]-3-cyclopropyl-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[3-[[2-(cyclodecapentaenyl)cyclopropyl]methoxy]phenyl]-3-cyclopropyl-2-methylpropanoic acid
PubChem CID123594613
Molecular FormulaC27H30O3
Molecular Weight402.53 g/mol
Exact Mass402.22
IUPAC Name3-[3-[[2-(cyclodecapentaenyl)cyclopropyl]methoxy]phenyl]-3-cyclopropyl-2-methylpropanoic acid
SMILESCC(C(=O)O)C(c1cccc(OCC2CC2c2ccccccccc2)c1)C1CC1
InChIInChI=1S/C27H30O3/c1-19(27(28)29)26(21-14-15-21)22-12-9-13-24(16-22)30-18-23-17-25(23)20-10-7-5-3-2-4-6-8-11-20/h2-13,16,19,21,23,25-26H,14-15,17-18H2,1H3,(H,28,29)/b3-2-,4-2-,5-3-,6-4+,7-5+,8-6+,10-7+,11-8-,20-10+,20-11+
InChIKeyWVFDXKPNVWRITG-QGUKPKLWSA-N
XLogP6.21
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.53
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2S,3R)-3-cyclopropyl-2-methyl-3-[3-[[(1S,2S)-2-(3-methylphenyl)cyclopropyl]methoxy]phenyl]propanoic acid
CID 122694590
(2S,3R)-3-cyclopropyl-3-[3-[(3-iodocyclobutyl)methoxy]phenyl]-2-methylpropanoic acid
CID 118296164
(2S)-3-cyclopropyl-3-[3-[[(1S,2S)-2-[2-fluoro-5-(trifluoromethoxy)phenyl]cyclopropyl]methoxy]phenyl]-2-methylpropanoic acid
CID 155071079
3-cyclopropyl-2-methyl-3-[3-[[3-(2-propan-2-yloxyphenoxy)cyclobutyl]methoxy]phenyl]propanoic acid
CID 123199473
(2S,3R)-3-cyclopropyl-3-[3-[[3-(3-ethoxyphenoxy)cyclobutyl]methoxy]phenyl]-2-methylpropanoic acid
CID 118301917
(2S,3R)-3-cyclopropyl-3-[3-[[3-(2-methoxy-4-pyridinyl)cyclobutyl]methoxy]phenyl]-2-methylpropanoic acid
CID 118296116
3-cyclopropyl-3-[3-[[2-(3-methoxyphenyl)cyclopropyl]methoxy]phenyl]propanoic acid
CID 118296149
3-cyclopropyl-2-methyl-3-[3-[[3-(1H-pyrazol-5-yloxy)cyclobutyl]methoxy]phenyl]propanoic acid
CID 123445649
methyl (2S,3R)-3-cyclopropyl-3-[3-[[(1R,2R)-2-(5-fluoro-2-methoxy-4-pyridinyl)cyclopropyl]methoxy]phenyl]-2-methylpropanoate
CID 122697537
methyl 3-cyclopropyl-3-[3-[(3-iodocyclobutyl)methoxy]phenyl]-2-methylpropanoate
CID 118296138
(2S,3R)-3-cyclopropyl-3-[3-[[3-[1,4-dimethyl-5-(trifluoromethyl)pyrazol-3-yl]oxycyclobutyl]methoxy]phenyl]-2-methylpropanoic acid
CID 118301878
(2S,3R)-3-hydroxy-3-[3-[[3-(3-methoxyphenyl)cyclopentyl]methoxy]phenyl]-2-methylpropanoic acid
CID 118301937

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[2-(cyclodecapentaenyl)cyclopropyl]methoxy]phenyl]-3-cyclopropyl-2-methylpropanoic acid?
The IUPAC name of 3-[3-[[2-(cyclodecapentaenyl)cyclopropyl]methoxy]phenyl]-3-cyclopropyl-2-methylpropanoic acid (CID 123594613) is 3-[3-[[2-(cyclodecapentaenyl)cyclopropyl]methoxy]phenyl]-3-cyclopropyl-2-methylpropanoic acid.
What is the SMILES notation for 3-[3-[[2-(cyclodecapentaenyl)cyclopropyl]methoxy]phenyl]-3-cyclopropyl-2-methylpropanoic acid?
The canonical SMILES for 3-[3-[[2-(cyclodecapentaenyl)cyclopropyl]methoxy]phenyl]-3-cyclopropyl-2-methylpropanoic acid is CC(C(=O)O)C(c1cccc(OCC2CC2c2ccccccccc2)c1)C1CC1.
What is the InChIKey of 3-[3-[[2-(cyclodecapentaenyl)cyclopropyl]methoxy]phenyl]-3-cyclopropyl-2-methylpropanoic acid?
The InChIKey is WVFDXKPNVWRITG-QGUKPKLWSA-N. The full InChI is InChI=1S/C27H30O3/c1-19(27(28)29)26(21-14-15-21)22-12-9-13-24(16-22)30-18-23-17-25(23)20-10-7-5-3-2-4-6-8-11-20/h2-13,16,19,21,23,25-26H,14-15,17-18H2,1H3,(H,28,29)/b3-2-,4-2-,5-3-,6-4+,7-5+,8-6+,10-7+,11-8-,20-10+,20-11+.
What are the key properties of 3-[3-[[2-(cyclodecapentaenyl)cyclopropyl]methoxy]phenyl]-3-cyclopropyl-2-methylpropanoic acid?
3-[3-[[2-(cyclodecapentaenyl)cyclopropyl]methoxy]phenyl]-3-cyclopropyl-2-methylpropanoic acid has a molecular weight of 402.53 g/mol, XLogP of 6.21, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[2-(cyclodecapentaenyl)cyclopropyl]methoxy]phenyl]-3-cyclopropyl-2-methylpropanoic acid is sourced from PubChem (CID 123594613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).