4a-methyl-1-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-3,4,5,6,7,8-hexahydronaphthalen-2-one

C17H26O3 — CID 14352391

IUPAC4a-methyl-1-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-3,4,5,6,7,8-hexahydronaphthalen-2-one
SMILESCC1(CCC2=C3CCCCC3(C)CCC2=O)OCCO1
InChIInChI=1S/C17H26O3/c1-16-8-4-3-5-14(16)13(15(18)7-9-16)6-10-17(2)19-11-12-20-17/h3-12H2,1-2H3
InChIKeyMVVVCMWOPDZHRF-UHFFFAOYSA-N
MW278.39 g/mol
LogP3.77
Rot. Bonds3

About 4a-methyl-1-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-3,4,5,6,7,8-hexahydronaphthalen-2-one

4a-methyl-1-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-3,4,5,6,7,8-hexahydronaphthalen-2-one (PubChem CID 14352391) has the molecular formula C17H26O3 and a molecular weight of 278.39 g/mol. Its IUPAC name is 4a-methyl-1-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-3,4,5,6,7,8-hexahydronaphthalen-2-one.

Molecular Properties

Compound Name4a-methyl-1-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-3,4,5,6,7,8-hexahydronaphthalen-2-one
PubChem CID14352391
Molecular FormulaC17H26O3
Molecular Weight278.39 g/mol
Exact Mass278.19
IUPAC Name4a-methyl-1-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-3,4,5,6,7,8-hexahydronaphthalen-2-one
SMILESCC1(CCC2=C3CCCCC3(C)CCC2=O)OCCO1
InChIInChI=1S/C17H26O3/c1-16-8-4-3-5-14(16)13(15(18)7-9-16)6-10-17(2)19-11-12-20-17/h3-12H2,1-2H3
InChIKeyMVVVCMWOPDZHRF-UHFFFAOYSA-N
XLogP3.77
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.39
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(4'aS)-1',4'a-dimethylspiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydro-3H-naphthalene]-2'-one
CID 10879118
5,5-(Ethylenedioxy)-4a-methyl-2,3,4,4a,5,6,7,8-octahydronaphtalen-2-one
CID 10922101
(R)-Spiro[1,3-dioxolane-2,1'(2'H)-naphthalen]-6'(5'H)-one, 3',7',8',8'A-tetrahydro-8'A-methyl-
CID 10922104
(4'aR)-1',4'a-dimethylspiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydro-3H-naphthalene]-2'-one
CID 11817214
(4'aS)-4'a-methylspiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydro-3H-naphthalene]-2'-one
CID 12373743
(4'aS)-1',1',4'a-trimethylspiro[1,3-dioxolane-2,5'-3,4,6,7-tetrahydronaphthalene]-2'-one
CID 13430143
(3'Z,4'aS)-3'-(hydroxymethylidene)-4'a-methylspiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydronaphthalene]-2'-one
CID 58980128
4'a-prop-2-enylspiro[1,3-dioxolane-2,6'-4,5,7,8-tetrahydro-3H-naphthalene]-2'-one
CID 359242
(4'aR)-1',4'a-dimethylspiro[1,3-dioxolane-2,6'-4,5,7,8-tetrahydro-3H-naphthalene]-2'-one
CID 10933480
(3S,3aS,9aR,9bR)-3a-methyl-6-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-3-[(2S)-6-methylheptan-2-yl]-2,3,4,5,8,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalen-7-one
CID 11080518
Delta^4^-7,7-ethylenedioxy-10-methyl-octal-1-one
CID 11183650
(8'aS)-8'a-methylspiro[1,3-dioxolane-2,6'-3,5,7,8-tetrahydro-2H-naphthalene]-1'-one
CID 12564303

Frequently Asked Questions

What is the IUPAC name of 4a-methyl-1-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-3,4,5,6,7,8-hexahydronaphthalen-2-one?
The IUPAC name of 4a-methyl-1-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-3,4,5,6,7,8-hexahydronaphthalen-2-one (CID 14352391) is 4a-methyl-1-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-3,4,5,6,7,8-hexahydronaphthalen-2-one.
What is the SMILES notation for 4a-methyl-1-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-3,4,5,6,7,8-hexahydronaphthalen-2-one?
The canonical SMILES for 4a-methyl-1-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-3,4,5,6,7,8-hexahydronaphthalen-2-one is CC1(CCC2=C3CCCCC3(C)CCC2=O)OCCO1.
What is the InChIKey of 4a-methyl-1-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-3,4,5,6,7,8-hexahydronaphthalen-2-one?
The InChIKey is MVVVCMWOPDZHRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O3/c1-16-8-4-3-5-14(16)13(15(18)7-9-16)6-10-17(2)19-11-12-20-17/h3-12H2,1-2H3.
What are the key properties of 4a-methyl-1-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-3,4,5,6,7,8-hexahydronaphthalen-2-one?
4a-methyl-1-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-3,4,5,6,7,8-hexahydronaphthalen-2-one has a molecular weight of 278.39 g/mol, XLogP of 3.77, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4a-methyl-1-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-3,4,5,6,7,8-hexahydronaphthalen-2-one is sourced from PubChem (CID 14352391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).