4-methylidene-1,2,3,3a,6,10b-hexahydrocyclopenta[d][2]benzoxepine

C14H16O — CID 145121767

IUPAC4-methylidene-1,2,3,3a,6,10b-hexahydrocyclopenta[d][2]benzoxepine
SMILESC=C1OCc2ccccc2C2CCCC12
InChIInChI=1S/C14H16O/c1-10-12-7-4-8-14(12)13-6-3-2-5-11(13)9-15-10/h2-3,5-6,12,14H,1,4,7-9H2
InChIKeyFLRVBGZACXJQOJ-UHFFFAOYSA-N
MW200.28 g/mol
LogP3.61
Rot. Bonds

About 4-methylidene-1,2,3,3a,6,10b-hexahydrocyclopenta[d][2]benzoxepine

4-methylidene-1,2,3,3a,6,10b-hexahydrocyclopenta[d][2]benzoxepine (PubChem CID 145121767) has the molecular formula C14H16O and a molecular weight of 200.28 g/mol. Its IUPAC name is 4-methylidene-1,2,3,3a,6,10b-hexahydrocyclopenta[d][2]benzoxepine.

Molecular Properties

Compound Name4-methylidene-1,2,3,3a,6,10b-hexahydrocyclopenta[d][2]benzoxepine
PubChem CID145121767
Molecular FormulaC14H16O
Molecular Weight200.28 g/mol
Exact Mass200.12
IUPAC Name4-methylidene-1,2,3,3a,6,10b-hexahydrocyclopenta[d][2]benzoxepine
SMILESC=C1OCc2ccccc2C2CCCC12
InChIInChI=1S/C14H16O/c1-10-12-7-4-8-14(12)13-6-3-2-5-11(13)9-15-10/h2-3,5-6,12,14H,1,4,7-9H2
InChIKeyFLRVBGZACXJQOJ-UHFFFAOYSA-N
XLogP3.61
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.28
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1,2,3,3a,4,8b-hexahydrocyclopenta[a]indene;ethane
CID 91488349
1-cyclohex-2-en-1-yl-1,2,3,4-tetrahydronaphthalene
CID 123727569
2,3,4,4a,9,9a-hexahydro-1H-fluorene
CID 519137
3-methyl-5-(1,2,3,4-tetrahydronaphthalen-1-yl)-4,5-dihydro-1,2-oxazole
CID 118654545
tetracyclo[10.4.0.02,4.05,10]hexadeca-1(16),5,7,9,12,14-hexaene
CID 18362646
(5S)-tricyclo[4.4.0.02,5]deca-1(10),6,8-triene
CID 68882978
2-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidine
CID 13350945
2-(1,2,3,4-tetrahydronaphthalen-1-yl)-1,3,5,7-tetrazatricyclo[3.3.1.13,7]decane
CID 22102285
(7aS,11aS)-6-ethenyl-7a,8,9,10,11,11a-hexahydro-5H-benzo[d][2]benzazepin-7-one
CID 101152474
2,3,4,4a,9,9a-hexahydrofluoren-1-one;2,3,4a,9b-tetrahydro-1H-dibenzothiophen-4-one
CID 161115006
(1S)-1-cyclopentyl-2,3-dihydro-1H-indene
CID 134946753
3,4-dimethyl-3,4-dihydro-1H-isochromene
CID 12794873

Frequently Asked Questions

What is the IUPAC name of 4-methylidene-1,2,3,3a,6,10b-hexahydrocyclopenta[d][2]benzoxepine?
The IUPAC name of 4-methylidene-1,2,3,3a,6,10b-hexahydrocyclopenta[d][2]benzoxepine (CID 145121767) is 4-methylidene-1,2,3,3a,6,10b-hexahydrocyclopenta[d][2]benzoxepine.
What is the SMILES notation for 4-methylidene-1,2,3,3a,6,10b-hexahydrocyclopenta[d][2]benzoxepine?
The canonical SMILES for 4-methylidene-1,2,3,3a,6,10b-hexahydrocyclopenta[d][2]benzoxepine is C=C1OCc2ccccc2C2CCCC12.
What is the InChIKey of 4-methylidene-1,2,3,3a,6,10b-hexahydrocyclopenta[d][2]benzoxepine?
The InChIKey is FLRVBGZACXJQOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O/c1-10-12-7-4-8-14(12)13-6-3-2-5-11(13)9-15-10/h2-3,5-6,12,14H,1,4,7-9H2.
What are the key properties of 4-methylidene-1,2,3,3a,6,10b-hexahydrocyclopenta[d][2]benzoxepine?
4-methylidene-1,2,3,3a,6,10b-hexahydrocyclopenta[d][2]benzoxepine has a molecular weight of 200.28 g/mol, XLogP of 3.61, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylidene-1,2,3,3a,6,10b-hexahydrocyclopenta[d][2]benzoxepine is sourced from PubChem (CID 145121767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).