(2-benzyl-2-methyl-1,3-dioxolan-4-yl)methanol;pentanoic acid

C17H26O5 — CID 90344798

IUPAC(2-benzyl-2-methyl-1,3-dioxolan-4-yl)methanol;pentanoic acid
SMILESCC1(Cc2ccccc2)OCC(CO)O1.CCCCC(=O)O
InChIInChI=1S/C12H16O3.C5H10O2/c1-12(14-9-11(8-13)15-12)7-10-5-3-2-4-6-10;1-2-3-4-5(6)7/h2-6,11,13H,7-9H2,1H3;2-4H2,1H3,(H,6,7)
InChIKeyMWRGFDACOFWMES-UHFFFAOYSA-N
MW310.39 g/mol
LogP2.61
Rot. Bonds6

About (2-benzyl-2-methyl-1,3-dioxolan-4-yl)methanol;pentanoic acid

(2-benzyl-2-methyl-1,3-dioxolan-4-yl)methanol;pentanoic acid (PubChem CID 90344798) has the molecular formula C17H26O5 and a molecular weight of 310.39 g/mol. Its IUPAC name is (2-benzyl-2-methyl-1,3-dioxolan-4-yl)methanol;pentanoic acid.

Molecular Properties

Compound Name(2-benzyl-2-methyl-1,3-dioxolan-4-yl)methanol;pentanoic acid
PubChem CID90344798
Molecular FormulaC17H26O5
Molecular Weight310.39 g/mol
Exact Mass310.18
IUPAC Name(2-benzyl-2-methyl-1,3-dioxolan-4-yl)methanol;pentanoic acid
SMILESCC1(Cc2ccccc2)OCC(CO)O1.CCCCC(=O)O
InChIInChI=1S/C12H16O3.C5H10O2/c1-12(14-9-11(8-13)15-12)7-10-5-3-2-4-6-10;1-2-3-4-5(6)7/h2-6,11,13H,7-9H2,1H3;2-4H2,1H3,(H,6,7)
InChIKeyMWRGFDACOFWMES-UHFFFAOYSA-N
XLogP2.61
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.39
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-methyl-2-[(4-methylphenyl)methyl]-1,3-dioxolan-4-yl]acetic acid
CID 117169668
(2-hexyl-2-methyl-1,3-dioxolan-4-yl)methanol
CID 21868
(2-methyl-2-tridecyl-1,3-dioxolan-4-yl)methanol
CID 58883730
2-[2-[(4-chlorophenyl)methyl]-2-methyl-1,3-dioxolan-4-yl]ethanol
CID 117169652
(8-benzyl-7,7,9,9-tetramethyl-1,4-dioxa-8-azaspiro[4.5]decan-3-yl)methanol
CID 70588218
2-[2-[(2-methoxyphenyl)methyl]-2-methyl-1,3-dioxolan-4-yl]acetic acid
CID 117169594
2-[2-methyl-2-[(3-methylphenyl)methyl]-1,3-dioxolan-4-yl]ethanol
CID 117169452
2-[2-[(3-bromophenyl)methyl]-2-methyl-1,3-dioxolan-4-yl]ethanol
CID 117169464
methyl 2-[2-[(3-hydroxyphenyl)methyl]-2-methyl-1,3-dioxolan-4-yl]acetate
CID 117169502
[(2R,4R)-2-benzyl-2,4-dimethyl-1,3-dioxolan-4-yl]-phenylmethanone
CID 54564674
2-[[4-(2-hydroxyethyl)-2-methyl-1,3-dioxolan-2-yl]methyl]phenol
CID 117169568
[2-[(4-chlorophenyl)methyl]-2-methyl-1,3-dioxolan-4-yl]methanamine
CID 82024324

Frequently Asked Questions

What is the IUPAC name of (2-benzyl-2-methyl-1,3-dioxolan-4-yl)methanol;pentanoic acid?
The IUPAC name of (2-benzyl-2-methyl-1,3-dioxolan-4-yl)methanol;pentanoic acid (CID 90344798) is (2-benzyl-2-methyl-1,3-dioxolan-4-yl)methanol;pentanoic acid.
What is the SMILES notation for (2-benzyl-2-methyl-1,3-dioxolan-4-yl)methanol;pentanoic acid?
The canonical SMILES for (2-benzyl-2-methyl-1,3-dioxolan-4-yl)methanol;pentanoic acid is CC1(Cc2ccccc2)OCC(CO)O1.CCCCC(=O)O.
What is the InChIKey of (2-benzyl-2-methyl-1,3-dioxolan-4-yl)methanol;pentanoic acid?
The InChIKey is MWRGFDACOFWMES-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O3.C5H10O2/c1-12(14-9-11(8-13)15-12)7-10-5-3-2-4-6-10;1-2-3-4-5(6)7/h2-6,11,13H,7-9H2,1H3;2-4H2,1H3,(H,6,7).
What are the key properties of (2-benzyl-2-methyl-1,3-dioxolan-4-yl)methanol;pentanoic acid?
(2-benzyl-2-methyl-1,3-dioxolan-4-yl)methanol;pentanoic acid has a molecular weight of 310.39 g/mol, XLogP of 2.61, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-benzyl-2-methyl-1,3-dioxolan-4-yl)methanol;pentanoic acid is sourced from PubChem (CID 90344798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).