methyl (5E,7Z,9Z)-benzo[8]annulene-6-carboxylate

C14H12O2 — CID 121232941

IUPACmethyl (5E,7Z,9Z)-benzo[8]annulene-6-carboxylate
SMILESCOC(=O)C1=C/c2ccccc2/C=C/C=C\1
InChIInChI=1S/C14H12O2/c1-16-14(15)13-9-5-3-7-11-6-2-4-8-12(11)10-13/h2-10H,1H3/b5-3-,7-3-,9-5-,11-7-,12-10-,13-9+,13-10+
InChIKeyMJCJIDRQNSFBAR-JNGXKNTNSA-N
MW212.25 g/mol
LogP2.83
Rot. Bonds1

About methyl (5E,7Z,9Z)-benzo[8]annulene-6-carboxylate

methyl (5E,7Z,9Z)-benzo[8]annulene-6-carboxylate (PubChem CID 121232941) has the molecular formula C14H12O2 and a molecular weight of 212.25 g/mol. Its IUPAC name is methyl (5E,7Z,9Z)-benzo[8]annulene-6-carboxylate.

Molecular Properties

Compound Namemethyl (5E,7Z,9Z)-benzo[8]annulene-6-carboxylate
PubChem CID121232941
Molecular FormulaC14H12O2
Molecular Weight212.25 g/mol
Exact Mass212.08
IUPAC Namemethyl (5E,7Z,9Z)-benzo[8]annulene-6-carboxylate
SMILESCOC(=O)C1=C/c2ccccc2/C=C/C=C\1
InChIInChI=1S/C14H12O2/c1-16-14(15)13-9-5-3-7-11-6-2-4-8-12(11)10-13/h2-10H,1H3/b5-3-,7-3-,9-5-,11-7-,12-10-,13-9+,13-10+
InChIKeyMJCJIDRQNSFBAR-JNGXKNTNSA-N
XLogP2.83
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.25
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

dimethyl 3-benzoxepine-2,4-dicarboxylate
CID 621323
methyl 1-benzothiepine-2-carboxylate
CID 150598107
di(113C)methyl benzene-1,2-dicarboxylate
CID 131668060
methyl 4-oxo-3-(phenyl-λ3-iodanylidene)cyclohexa-1,5-diene-1-carboxylate
CID 132819276
methyl (3E)-3-[1-(dimethylamino)ethylidene]cyclopenta-1,4-diene-1-carboxylate
CID 5375316
dimethyl benzene-1,2-dicarboxylate;methane
CID 161056666
methyl 2-[(E)-hydroxy(inden-1-ylidene)methyl]benzoate
CID 134110833
dimethyl anthracene-9,10-dicarboxylate
CID 139057809
CID 157228504
CID 157228504
methyl benzoate;hydrate
CID 141218240
lithium;hydride;methyl 2-hydroxybenzoate
CID 173284844
sodium;hydride;methyl 2-hydroxybenzoate
CID 173007756

Frequently Asked Questions

What is the IUPAC name of methyl (5E,7Z,9Z)-benzo[8]annulene-6-carboxylate?
The IUPAC name of methyl (5E,7Z,9Z)-benzo[8]annulene-6-carboxylate (CID 121232941) is methyl (5E,7Z,9Z)-benzo[8]annulene-6-carboxylate.
What is the SMILES notation for methyl (5E,7Z,9Z)-benzo[8]annulene-6-carboxylate?
The canonical SMILES for methyl (5E,7Z,9Z)-benzo[8]annulene-6-carboxylate is COC(=O)C1=C/c2ccccc2/C=C/C=C\1.
What is the InChIKey of methyl (5E,7Z,9Z)-benzo[8]annulene-6-carboxylate?
The InChIKey is MJCJIDRQNSFBAR-JNGXKNTNSA-N. The full InChI is InChI=1S/C14H12O2/c1-16-14(15)13-9-5-3-7-11-6-2-4-8-12(11)10-13/h2-10H,1H3/b5-3-,7-3-,9-5-,11-7-,12-10-,13-9+,13-10+.
What are the key properties of methyl (5E,7Z,9Z)-benzo[8]annulene-6-carboxylate?
methyl (5E,7Z,9Z)-benzo[8]annulene-6-carboxylate has a molecular weight of 212.25 g/mol, XLogP of 2.83, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5E,7Z,9Z)-benzo[8]annulene-6-carboxylate is sourced from PubChem (CID 121232941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).