(3-methyl-5-methylideneheptyl) acetate

C11H20O2 — CID 164909425

IUPAC(3-methyl-5-methylideneheptyl) acetate
SMILESC=C(CC)CC(C)CCOC(C)=O
InChIInChI=1S/C11H20O2/c1-5-9(2)8-10(3)6-7-13-11(4)12/h10H,2,5-8H2,1,3-4H3
InChIKeyZTGBVTYUAYRUMJ-UHFFFAOYSA-N
MW184.28 g/mol
LogP2.93
Rot. Bonds6

About (3-methyl-5-methylideneheptyl) acetate

(3-methyl-5-methylideneheptyl) acetate (PubChem CID 164909425) has the molecular formula C11H20O2 and a molecular weight of 184.28 g/mol. Its IUPAC name is (3-methyl-5-methylideneheptyl) acetate.

Molecular Properties

Compound Name(3-methyl-5-methylideneheptyl) acetate
PubChem CID164909425
Molecular FormulaC11H20O2
Molecular Weight184.28 g/mol
Exact Mass184.15
IUPAC Name(3-methyl-5-methylideneheptyl) acetate
SMILESC=C(CC)CC(C)CCOC(C)=O
InChIInChI=1S/C11H20O2/c1-5-9(2)8-10(3)6-7-13-11(4)12/h10H,2,5-8H2,1,3-4H3
InChIKeyZTGBVTYUAYRUMJ-UHFFFAOYSA-N
XLogP2.93
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.28
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

Citronellyl Acetate
CID 9017
Citronellyl propionate
CID 8834
Citronellyl isobutyrate
CID 60985
Rhodinyl acetate
CID 8833
1-p-Menthen-9-yl acetate
CID 527144
Rescalure
CID 10934002
Rhodinyl propionate
CID 25113548
7-Octen-1-ol, 3,7-dimethyl-, 1-formate
CID 61092
Rhodinyl butyrate, (+-)-
CID 61093
Citronellol acetate, (S)-
CID 6999975
6-Octen-1-ol, 3,7-dimethyl-, 1-acetate, (3R)-
CID 6708682
(S)-3,7-Dimethyloct-7-enyl acetate
CID 23616650

Frequently Asked Questions

What is the IUPAC name of (3-methyl-5-methylideneheptyl) acetate?
The IUPAC name of (3-methyl-5-methylideneheptyl) acetate (CID 164909425) is (3-methyl-5-methylideneheptyl) acetate.
What is the SMILES notation for (3-methyl-5-methylideneheptyl) acetate?
The canonical SMILES for (3-methyl-5-methylideneheptyl) acetate is C=C(CC)CC(C)CCOC(C)=O.
What is the InChIKey of (3-methyl-5-methylideneheptyl) acetate?
The InChIKey is ZTGBVTYUAYRUMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O2/c1-5-9(2)8-10(3)6-7-13-11(4)12/h10H,2,5-8H2,1,3-4H3.
What are the key properties of (3-methyl-5-methylideneheptyl) acetate?
(3-methyl-5-methylideneheptyl) acetate has a molecular weight of 184.28 g/mol, XLogP of 2.93, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-5-methylideneheptyl) acetate is sourced from PubChem (CID 164909425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).