cis-(1R,4R)-3-[3-(1,3-dioxolan-2-yl)propyl]-4-(hydroxymethyl)cyclohexane-1-carboxylic acid

C14H24O5 — CID 90203852

IUPACcis-(1R,4R)-3-[3-(1,3-dioxolan-2-yl)propyl]-4-(hydroxymethyl)cyclohexane-1-carboxylic acid
SMILESO=C(O)[C@@H]1CC[C@@H](CO)C(CCCC2OCCO2)C1
InChIInChI=1S/C14H24O5/c15-9-12-5-4-11(14(16)17)8-10(12)2-1-3-13-18-6-7-19-13/h10-13,15H,1-9H2,(H,16,17)/t10?,11-,12+/m1/s1
InChIKeyBMVWWVHLIKTZKR-SAIIYOCFSA-N
MW272.34 g/mol
LogP1.64
Rot. Bonds6

About cis-(1R,4R)-3-[3-(1,3-dioxolan-2-yl)propyl]-4-(hydroxymethyl)cyclohexane-1-carboxylic acid

cis-(1R,4R)-3-[3-(1,3-dioxolan-2-yl)propyl]-4-(hydroxymethyl)cyclohexane-1-carboxylic acid (PubChem CID 90203852) has the molecular formula C14H24O5 and a molecular weight of 272.34 g/mol. Its IUPAC name is cis-(1R,4R)-3-[3-(1,3-dioxolan-2-yl)propyl]-4-(hydroxymethyl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,4R)-3-[3-(1,3-dioxolan-2-yl)propyl]-4-(hydroxymethyl)cyclohexane-1-carboxylic acid
PubChem CID90203852
Molecular FormulaC14H24O5
Molecular Weight272.34 g/mol
Exact Mass272.16
IUPAC Namecis-(1R,4R)-3-[3-(1,3-dioxolan-2-yl)propyl]-4-(hydroxymethyl)cyclohexane-1-carboxylic acid
SMILESO=C(O)[C@@H]1CC[C@@H](CO)C(CCCC2OCCO2)C1
InChIInChI=1S/C14H24O5/c15-9-12-5-4-11(14(16)17)8-10(12)2-1-3-13-18-6-7-19-13/h10-13,15H,1-9H2,(H,16,17)/t10?,11-,12+/m1/s1
InChIKeyBMVWWVHLIKTZKR-SAIIYOCFSA-N
XLogP1.64
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.34
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of cis-(1R,4R)-3-[3-(1,3-dioxolan-2-yl)propyl]-4-(hydroxymethyl)cyclohexane-1-carboxylic acid?
The IUPAC name of cis-(1R,4R)-3-[3-(1,3-dioxolan-2-yl)propyl]-4-(hydroxymethyl)cyclohexane-1-carboxylic acid (CID 90203852) is cis-(1R,4R)-3-[3-(1,3-dioxolan-2-yl)propyl]-4-(hydroxymethyl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,4R)-3-[3-(1,3-dioxolan-2-yl)propyl]-4-(hydroxymethyl)cyclohexane-1-carboxylic acid?
The canonical SMILES for cis-(1R,4R)-3-[3-(1,3-dioxolan-2-yl)propyl]-4-(hydroxymethyl)cyclohexane-1-carboxylic acid is O=C(O)[C@@H]1CC[C@@H](CO)C(CCCC2OCCO2)C1.
What is the InChIKey of cis-(1R,4R)-3-[3-(1,3-dioxolan-2-yl)propyl]-4-(hydroxymethyl)cyclohexane-1-carboxylic acid?
The InChIKey is BMVWWVHLIKTZKR-SAIIYOCFSA-N. The full InChI is InChI=1S/C14H24O5/c15-9-12-5-4-11(14(16)17)8-10(12)2-1-3-13-18-6-7-19-13/h10-13,15H,1-9H2,(H,16,17)/t10?,11-,12+/m1/s1.
What are the key properties of cis-(1R,4R)-3-[3-(1,3-dioxolan-2-yl)propyl]-4-(hydroxymethyl)cyclohexane-1-carboxylic acid?
cis-(1R,4R)-3-[3-(1,3-dioxolan-2-yl)propyl]-4-(hydroxymethyl)cyclohexane-1-carboxylic acid has a molecular weight of 272.34 g/mol, XLogP of 1.64, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,4R)-3-[3-(1,3-dioxolan-2-yl)propyl]-4-(hydroxymethyl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 90203852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).