(3-methyl-2-methylidenehexyl) acetate

C10H18O2 — CID 59684126

IUPAC(3-methyl-2-methylidenehexyl) acetate
SMILESC=C(COC(C)=O)C(C)CCC
InChIInChI=1S/C10H18O2/c1-5-6-8(2)9(3)7-12-10(4)11/h8H,3,5-7H2,1-2,4H3
InChIKeySPXPVMPOCBMAEE-UHFFFAOYSA-N
MW170.25 g/mol
LogP2.54
Rot. Bonds5

About (3-methyl-2-methylidenehexyl) acetate

(3-methyl-2-methylidenehexyl) acetate (PubChem CID 59684126) has the molecular formula C10H18O2 and a molecular weight of 170.25 g/mol. Its IUPAC name is (3-methyl-2-methylidenehexyl) acetate.

Molecular Properties

Compound Name(3-methyl-2-methylidenehexyl) acetate
PubChem CID59684126
Molecular FormulaC10H18O2
Molecular Weight170.25 g/mol
Exact Mass170.13
IUPAC Name(3-methyl-2-methylidenehexyl) acetate
SMILESC=C(COC(C)=O)C(C)CCC
InChIInChI=1S/C10H18O2/c1-5-6-8(2)9(3)7-12-10(4)11/h8H,3,5-7H2,1-2,4H3
InChIKeySPXPVMPOCBMAEE-UHFFFAOYSA-N
XLogP2.54
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.25
LogP ≤ 52.54
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

CID 9017
CID 9017
CID 12713
CID 12713
CID 8833
CID 8833
CID 61781
CID 61781
CID 6708682
CID 6708682
CID 6999975
CID 6999975
CID 89382
CID 89382
CID 108431
CID 108431
CID 36690979
CID 36690979
CID 16205108
CID 16205108
CID 5363308
CID 5363308
CID 76965638
CID 76965638

Frequently Asked Questions

What is the IUPAC name of (3-methyl-2-methylidenehexyl) acetate?
The IUPAC name of (3-methyl-2-methylidenehexyl) acetate (CID 59684126) is (3-methyl-2-methylidenehexyl) acetate.
What is the SMILES notation for (3-methyl-2-methylidenehexyl) acetate?
The canonical SMILES for (3-methyl-2-methylidenehexyl) acetate is C=C(COC(C)=O)C(C)CCC.
What is the InChIKey of (3-methyl-2-methylidenehexyl) acetate?
The InChIKey is SPXPVMPOCBMAEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O2/c1-5-6-8(2)9(3)7-12-10(4)11/h8H,3,5-7H2,1-2,4H3.
What are the key properties of (3-methyl-2-methylidenehexyl) acetate?
(3-methyl-2-methylidenehexyl) acetate has a molecular weight of 170.25 g/mol, XLogP of 2.54, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-2-methylidenehexyl) acetate is sourced from PubChem (CID 59684126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).