(6-ethenyl-6-propyloxan-3-yl)methyl acetate

C13H22O3 — CID 144500280

IUPAC(6-ethenyl-6-propyloxan-3-yl)methyl acetate
SMILESC=CC1(CCC)CCC(COC(C)=O)CO1
InChIInChI=1S/C13H22O3/c1-4-7-13(5-2)8-6-12(10-16-13)9-15-11(3)14/h5,12H,2,4,6-10H2,1,3H3
InChIKeyKSTNLKDNTDFYTJ-UHFFFAOYSA-N
MW226.32 g/mol
LogP2.70
Rot. Bonds5

About (6-ethenyl-6-propyloxan-3-yl)methyl acetate

(6-ethenyl-6-propyloxan-3-yl)methyl acetate (PubChem CID 144500280) has the molecular formula C13H22O3 and a molecular weight of 226.32 g/mol. Its IUPAC name is (6-ethenyl-6-propyloxan-3-yl)methyl acetate.

Molecular Properties

Compound Name(6-ethenyl-6-propyloxan-3-yl)methyl acetate
PubChem CID144500280
Molecular FormulaC13H22O3
Molecular Weight226.32 g/mol
Exact Mass226.16
IUPAC Name(6-ethenyl-6-propyloxan-3-yl)methyl acetate
SMILESC=CC1(CCC)CCC(COC(C)=O)CO1
InChIInChI=1S/C13H22O3/c1-4-7-13(5-2)8-6-12(10-16-13)9-15-11(3)14/h5,12H,2,4,6-10H2,1,3H3
InChIKeyKSTNLKDNTDFYTJ-UHFFFAOYSA-N
XLogP2.70
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(6-ethenyl-6-propyloxan-3-yl)methanol
CID 144500271
cyclopropylmethyl acetate
CID 538333
ethane;(4-methylcyclohexyl)methyl acetate
CID 144507702
(2,5-diethyloxan-2-yl)methyl acetate
CID 3020670
(5-formyloxan-2-yl)methyl acetate
CID 123948440
ethenyl 1-propylcyclopropane-1-carboxylate
CID 66748614
[(1R,2S,3S,6S)-2-ethenyl-3,6-dihydroxy-2,6-dimethylcyclohexyl]methyl acetate
CID 10911709
thian-4-ylmethyl acetate
CID 129067655
2-[4-(acetyloxymethyl)cyclohexyl]ethyl 2-methylprop-2-enoate
CID 139896785
(3-carbamoylcyclopentyl)methyl acetate
CID 517718
[(2S,3S)-3-methyl-3-pent-4-enyloxiran-2-yl]methyl acetate
CID 57205835
azetidin-3-ylmethyl acetate
CID 66592470

Frequently Asked Questions

What is the IUPAC name of (6-ethenyl-6-propyloxan-3-yl)methyl acetate?
The IUPAC name of (6-ethenyl-6-propyloxan-3-yl)methyl acetate (CID 144500280) is (6-ethenyl-6-propyloxan-3-yl)methyl acetate.
What is the SMILES notation for (6-ethenyl-6-propyloxan-3-yl)methyl acetate?
The canonical SMILES for (6-ethenyl-6-propyloxan-3-yl)methyl acetate is C=CC1(CCC)CCC(COC(C)=O)CO1.
What is the InChIKey of (6-ethenyl-6-propyloxan-3-yl)methyl acetate?
The InChIKey is KSTNLKDNTDFYTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O3/c1-4-7-13(5-2)8-6-12(10-16-13)9-15-11(3)14/h5,12H,2,4,6-10H2,1,3H3.
What are the key properties of (6-ethenyl-6-propyloxan-3-yl)methyl acetate?
(6-ethenyl-6-propyloxan-3-yl)methyl acetate has a molecular weight of 226.32 g/mol, XLogP of 2.70, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6-ethenyl-6-propyloxan-3-yl)methyl acetate is sourced from PubChem (CID 144500280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).