(1-methylcyclopentyl) 1,2-dimethyl-1,2-dihydroacenaphthylene-5-carboxylate

C21H24O2 — CID 177097512

IUPAC(1-methylcyclopentyl) 1,2-dimethyl-1,2-dihydroacenaphthylene-5-carboxylate
SMILESCC1c2cccc3c(C(=O)OC4(C)CCCC4)ccc(c23)C1C
InChIInChI=1S/C21H24O2/c1-13-14(2)16-9-10-18(17-8-6-7-15(13)19(16)17)20(22)23-21(3)11-4-5-12-21/h6-10,13-14H,4-5,11-12H2,1-3H3
InChIKeySBDIAWPFWCHNST-UHFFFAOYSA-N
MW308.42 g/mol
LogP5.55
Rot. Bonds2

About (1-methylcyclopentyl) 1,2-dimethyl-1,2-dihydroacenaphthylene-5-carboxylate

(1-methylcyclopentyl) 1,2-dimethyl-1,2-dihydroacenaphthylene-5-carboxylate (PubChem CID 177097512) has the molecular formula C21H24O2 and a molecular weight of 308.42 g/mol. Its IUPAC name is (1-methylcyclopentyl) 1,2-dimethyl-1,2-dihydroacenaphthylene-5-carboxylate.

Molecular Properties

Compound Name(1-methylcyclopentyl) 1,2-dimethyl-1,2-dihydroacenaphthylene-5-carboxylate
PubChem CID177097512
Molecular FormulaC21H24O2
Molecular Weight308.42 g/mol
Exact Mass308.18
IUPAC Name(1-methylcyclopentyl) 1,2-dimethyl-1,2-dihydroacenaphthylene-5-carboxylate
SMILESCC1c2cccc3c(C(=O)OC4(C)CCCC4)ccc(c23)C1C
InChIInChI=1S/C21H24O2/c1-13-14(2)16-9-10-18(17-8-6-7-15(13)19(16)17)20(22)23-21(3)11-4-5-12-21/h6-10,13-14H,4-5,11-12H2,1-3H3
InChIKeySBDIAWPFWCHNST-UHFFFAOYSA-N
XLogP5.55
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.42
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(1-methylcyclohexyl) 5-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)naphthalene-1-carboxylate
CID 172860146
2-(1-methylcyclohexyl)oxycarbonylbenzoic acid
CID 11747408
(1-methylcyclopentyl) 5-[4-[5-(1-methylcyclopentyl)oxycarbonylnaphthalen-1-yl]hexan-2-yl]naphthalene-1-carboxylate
CID 71288071
(1-methylcyclopentyl) 4-ethenyl-2-methoxybenzoate
CID 170048804
bis(1,6-dimethoxycyclohexa-2,4-dien-1-yl) perylene-3,9-dicarboxylate
CID 139807819
[(1R,3R,4S)-3-hydroxy-1-methyl-4-propan-2-ylcyclohexyl] naphthalene-1-carboxylate
CID 174728339
(1-methylcyclopropyl) benzoate
CID 14416714
(1-methylcyclohexyl) 4-bromo-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 147182672
(1-methylcyclopentyl) 2-ethenyl-5-iodobenzoate
CID 176819944
(1-methylcyclopentyl) 2-bromo-5-ethenylbenzoate
CID 176819971
3-methoxy-2-(1-methylcyclopentyl)oxybenzoic acid
CID 117054021
3-cyclohexyl-2,2-difluoro-3-[2-(1-methylcyclohexyl)oxycarbonylbenzoyl]oxypropanoate
CID 156684943

Frequently Asked Questions

What is the IUPAC name of (1-methylcyclopentyl) 1,2-dimethyl-1,2-dihydroacenaphthylene-5-carboxylate?
The IUPAC name of (1-methylcyclopentyl) 1,2-dimethyl-1,2-dihydroacenaphthylene-5-carboxylate (CID 177097512) is (1-methylcyclopentyl) 1,2-dimethyl-1,2-dihydroacenaphthylene-5-carboxylate.
What is the SMILES notation for (1-methylcyclopentyl) 1,2-dimethyl-1,2-dihydroacenaphthylene-5-carboxylate?
The canonical SMILES for (1-methylcyclopentyl) 1,2-dimethyl-1,2-dihydroacenaphthylene-5-carboxylate is CC1c2cccc3c(C(=O)OC4(C)CCCC4)ccc(c23)C1C.
What is the InChIKey of (1-methylcyclopentyl) 1,2-dimethyl-1,2-dihydroacenaphthylene-5-carboxylate?
The InChIKey is SBDIAWPFWCHNST-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24O2/c1-13-14(2)16-9-10-18(17-8-6-7-15(13)19(16)17)20(22)23-21(3)11-4-5-12-21/h6-10,13-14H,4-5,11-12H2,1-3H3.
What are the key properties of (1-methylcyclopentyl) 1,2-dimethyl-1,2-dihydroacenaphthylene-5-carboxylate?
(1-methylcyclopentyl) 1,2-dimethyl-1,2-dihydroacenaphthylene-5-carboxylate has a molecular weight of 308.42 g/mol, XLogP of 5.55, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylcyclopentyl) 1,2-dimethyl-1,2-dihydroacenaphthylene-5-carboxylate is sourced from PubChem (CID 177097512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).