(1Z,3R,11S)-2-methyl-5-oxatricyclo[9.3.0.03,7]tetradec-1-en-9-one

C14H20O2 — CID 139250218

IUPAC(1Z,3R,11S)-2-methyl-5-oxatricyclo[9.3.0.03,7]tetradec-1-en-9-one
SMILESC/C1=C2\CCC[C@H]2CC(=O)CC2COC[C@@H]12
InChIInChI=1S/C14H20O2/c1-9-13-4-2-3-10(13)5-12(15)6-11-7-16-8-14(9)11/h10-11,14H,2-8H2,1H3/b13-9-/t10-,11?,14-/m0/s1
InChIKeyLPCUWWLSMFMZGD-NABGYWFBSA-N
MW220.31 g/mol
LogP2.73
Rot. Bonds

About (1Z,3R,11S)-2-methyl-5-oxatricyclo[9.3.0.03,7]tetradec-1-en-9-one

(1Z,3R,11S)-2-methyl-5-oxatricyclo[9.3.0.03,7]tetradec-1-en-9-one (PubChem CID 139250218) has the molecular formula C14H20O2 and a molecular weight of 220.31 g/mol. Its IUPAC name is (1Z,3R,11S)-2-methyl-5-oxatricyclo[9.3.0.03,7]tetradec-1-en-9-one.

Molecular Properties

Compound Name(1Z,3R,11S)-2-methyl-5-oxatricyclo[9.3.0.03,7]tetradec-1-en-9-one
PubChem CID139250218
Molecular FormulaC14H20O2
Molecular Weight220.31 g/mol
Exact Mass220.15
IUPAC Name(1Z,3R,11S)-2-methyl-5-oxatricyclo[9.3.0.03,7]tetradec-1-en-9-one
SMILESC/C1=C2\CCC[C@H]2CC(=O)CC2COC[C@@H]12
InChIInChI=1S/C14H20O2/c1-9-13-4-2-3-10(13)5-12(15)6-11-7-16-8-14(9)11/h10-11,14H,2-8H2,1H3/b13-9-/t10-,11?,14-/m0/s1
InChIKeyLPCUWWLSMFMZGD-NABGYWFBSA-N
XLogP2.73
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.31
LogP ≤ 52.73
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

(1Z,3S,11S)-5-oxatricyclo[9.3.0.03,7]tetradec-1-en-9-one
CID 139250217
(3aR,7aS)-6,7-dibutyl-3,3a,4,7a-tetrahydro-1H-2-benzofuran-5-one
CID 46862061
(1Z,3S,7R,11S)-7-methyl-5-oxatricyclo[9.3.0.03,7]tetradec-1-en-9-one
CID 101519724
(1Z,3R,7S,11S)-2-methyl-5-oxatricyclo[9.3.0.03,7]tetradec-1-en-9-one
CID 101519731
4-Pentyl-1,3,6,6a-tetrahydrocyclopenta[c]furan-5-one
CID 10559734
4-Butyl-1,3,6,6a-tetrahydrocyclopenta[c]furan-5-one
CID 11355850
5-pentyl-1,3,3a,6a-tetrahydro-4H-cyclopenta[c]furan-4-one
CID 13540146
4-(methoxymethyl)-5-methyl-3,3a,4,6a-tetrahydro-1H-pentalen-2-one
CID 135274360
1-[(1R)-3-methyl-2-(3-propan-2-yloxolan-2-yl)cyclopent-2-en-1-yl]ethanone
CID 168136851
(3aR,6aR)-5-methyl-6-propan-2-yl-1,3,3a,6a-tetrahydrocyclopenta[c]furan-4-one
CID 10888521
3-(2-ethoxyethyl)-4,5,6,6a-tetrahydro-1H-pentalen-2-one
CID 11745528
(6aS)-4-pentyl-1,3,6,6a-tetrahydrocyclopenta[c]furan-5-one
CID 100936578

Frequently Asked Questions

What is the IUPAC name of (1Z,3R,11S)-2-methyl-5-oxatricyclo[9.3.0.03,7]tetradec-1-en-9-one?
The IUPAC name of (1Z,3R,11S)-2-methyl-5-oxatricyclo[9.3.0.03,7]tetradec-1-en-9-one (CID 139250218) is (1Z,3R,11S)-2-methyl-5-oxatricyclo[9.3.0.03,7]tetradec-1-en-9-one.
What is the SMILES notation for (1Z,3R,11S)-2-methyl-5-oxatricyclo[9.3.0.03,7]tetradec-1-en-9-one?
The canonical SMILES for (1Z,3R,11S)-2-methyl-5-oxatricyclo[9.3.0.03,7]tetradec-1-en-9-one is C/C1=C2\CCC[C@H]2CC(=O)CC2COC[C@@H]12.
What is the InChIKey of (1Z,3R,11S)-2-methyl-5-oxatricyclo[9.3.0.03,7]tetradec-1-en-9-one?
The InChIKey is LPCUWWLSMFMZGD-NABGYWFBSA-N. The full InChI is InChI=1S/C14H20O2/c1-9-13-4-2-3-10(13)5-12(15)6-11-7-16-8-14(9)11/h10-11,14H,2-8H2,1H3/b13-9-/t10-,11?,14-/m0/s1.
What are the key properties of (1Z,3R,11S)-2-methyl-5-oxatricyclo[9.3.0.03,7]tetradec-1-en-9-one?
(1Z,3R,11S)-2-methyl-5-oxatricyclo[9.3.0.03,7]tetradec-1-en-9-one has a molecular weight of 220.31 g/mol, XLogP of 2.73, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z,3R,11S)-2-methyl-5-oxatricyclo[9.3.0.03,7]tetradec-1-en-9-one is sourced from PubChem (CID 139250218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).