(5-chloro-2-methylphenyl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methanone

C17H21ClO3 — CID 115784636

IUPAC(5-chloro-2-methylphenyl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methanone
SMILESCc1ccc(Cl)cc1C(=O)C1CCOC2(CCOCC2)C1
InChIInChI=1S/C17H21ClO3/c1-12-2-3-14(18)10-15(12)16(19)13-4-7-21-17(11-13)5-8-20-9-6-17/h2-3,10,13H,4-9,11H2,1H3
InChIKeyCICOOTNBYZSAHY-UHFFFAOYSA-N
MW308.80 g/mol
LogP3.81
Rot. Bonds2

About (5-chloro-2-methylphenyl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methanone

(5-chloro-2-methylphenyl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methanone (PubChem CID 115784636) has the molecular formula C17H21ClO3 and a molecular weight of 308.80 g/mol. Its IUPAC name is (5-chloro-2-methylphenyl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methanone.

Molecular Properties

Compound Name(5-chloro-2-methylphenyl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methanone
PubChem CID115784636
Molecular FormulaC17H21ClO3
Molecular Weight308.80 g/mol
Exact Mass308.12
IUPAC Name(5-chloro-2-methylphenyl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methanone
SMILESCc1ccc(Cl)cc1C(=O)C1CCOC2(CCOCC2)C1
InChIInChI=1S/C17H21ClO3/c1-12-2-3-14(18)10-15(12)16(19)13-4-7-21-17(11-13)5-8-20-9-6-17/h2-3,10,13H,4-9,11H2,1H3
InChIKeyCICOOTNBYZSAHY-UHFFFAOYSA-N
XLogP3.81
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.80
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(5-chloro-2-fluorophenyl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methanone
CID 114885073
1,9-dioxaspiro[5.5]undecan-4-yl-(4-fluoro-3-methylphenyl)methanone
CID 79908392
(2-bromo-5-methylphenyl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methanone
CID 115784620
(3-chlorophenyl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methanone
CID 79912670
(2,4-dichlorophenyl)-(1-oxaspiro[5.5]undecan-4-yl)methanone
CID 115787260
(3-chloro-4-fluorophenyl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methanone
CID 79908902
(2-chloro-4-methylphenyl)-(2,6-dioxaspiro[4.5]decan-9-yl)methanone
CID 106865081
(2,6-dimethyl-4-pyridinyl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methanone
CID 107502445
(2-fluoro-5-methylphenyl)-(6-oxaspiro[4.5]decan-9-yl)methanone
CID 115787788
(2-chloro-6-fluorophenyl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methanone
CID 115784651
(2-chlorophenyl)-(5-oxaspiro[3.5]nonan-8-yl)methanone
CID 79922324
(3-bromo-4-fluorophenyl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methanone
CID 82789411

Frequently Asked Questions

What is the IUPAC name of (5-chloro-2-methylphenyl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methanone?
The IUPAC name of (5-chloro-2-methylphenyl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methanone (CID 115784636) is (5-chloro-2-methylphenyl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methanone.
What is the SMILES notation for (5-chloro-2-methylphenyl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methanone?
The canonical SMILES for (5-chloro-2-methylphenyl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methanone is Cc1ccc(Cl)cc1C(=O)C1CCOC2(CCOCC2)C1.
What is the InChIKey of (5-chloro-2-methylphenyl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methanone?
The InChIKey is CICOOTNBYZSAHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClO3/c1-12-2-3-14(18)10-15(12)16(19)13-4-7-21-17(11-13)5-8-20-9-6-17/h2-3,10,13H,4-9,11H2,1H3.
What are the key properties of (5-chloro-2-methylphenyl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methanone?
(5-chloro-2-methylphenyl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methanone has a molecular weight of 308.80 g/mol, XLogP of 3.81, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-2-methylphenyl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methanone is sourced from PubChem (CID 115784636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).