(5E)-2,3-dimethoxy-7,8,9,10-tetrahydrobenzo[8]annulene-6-carboxylic acid

C15H18O4 — CID 10106763

IUPAC(5E)-2,3-dimethoxy-7,8,9,10-tetrahydrobenzo[8]annulene-6-carboxylic acid
SMILESCOc1cc2c(cc1OC)CCCC/C(C(=O)O)=C\2
InChIInChI=1S/C15H18O4/c1-18-13-8-10-5-3-4-6-11(15(16)17)7-12(10)9-14(13)19-2/h7-9H,3-6H2,1-2H3,(H,16,17)/b11-7+
InChIKeyXHUSSGMZBFCWCH-YRNVUSSQSA-N
MW262.31 g/mol
LogP2.90
Rot. Bonds3

About (5E)-2,3-dimethoxy-7,8,9,10-tetrahydrobenzo[8]annulene-6-carboxylic acid

(5E)-2,3-dimethoxy-7,8,9,10-tetrahydrobenzo[8]annulene-6-carboxylic acid (PubChem CID 10106763) has the molecular formula C15H18O4 and a molecular weight of 262.31 g/mol. Its IUPAC name is (5E)-2,3-dimethoxy-7,8,9,10-tetrahydrobenzo[8]annulene-6-carboxylic acid.

Molecular Properties

Compound Name(5E)-2,3-dimethoxy-7,8,9,10-tetrahydrobenzo[8]annulene-6-carboxylic acid
PubChem CID10106763
Molecular FormulaC15H18O4
Molecular Weight262.31 g/mol
Exact Mass262.12
IUPAC Name(5E)-2,3-dimethoxy-7,8,9,10-tetrahydrobenzo[8]annulene-6-carboxylic acid
SMILESCOc1cc2c(cc1OC)CCCC/C(C(=O)O)=C\2
InChIInChI=1S/C15H18O4/c1-18-13-8-10-5-3-4-6-11(15(16)17)7-12(10)9-14(13)19-2/h7-9H,3-6H2,1-2H3,(H,16,17)/b11-7+
InChIKeyXHUSSGMZBFCWCH-YRNVUSSQSA-N
XLogP2.90
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(5E)-2,3-dimethoxy-7,8,9,10-tetrahydrobenzo[8]annulen-6-yl]-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]methanone
CID 10436846
(2,3-dimethoxy-8,9-dihydro-7H-benzo[7]annulen-6-yl)-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]methanone;methanol
CID 67926810
7-methoxy-3,4-dihydronaphthalene-2-carboxylic acid
CID 67598336
(2,3-dimethoxy-8,9-dihydro-7H-benzo[7]annulen-6-yl)-[4-(3,4,5-trimethoxyphenoxy)piperidin-1-yl]methanone
CID 10480998
6,7-dimethoxy-3-methyl-1,2-dihydronaphthalene
CID 10703379
6-methoxy-2,3-dihydro-1H-indene-5-carboxylic acid;hydrochloride
CID 67783530
5-methoxy-3,4-dihydronaphthalene-2-carboxylic acid
CID 70186189
3-(6,7-dimethoxy-3,4-dihydronaphthalen-2-yl)-1-piperidin-1-ylprop-2-en-1-one
CID 75243230
(2,3-dimethoxy-8,9-dihydro-7H-benzo[7]annulen-6-yl)-[2-(methoxymethyl)-4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]methanone
CID 10392517
15,17-dimethoxybicyclo[12.2.2]octadeca-1(16),14,17-triene
CID 15938960
ethyl 1-(2,3-dimethoxy-8,9-dihydro-7H-benzo[7]annulene-6-carbonyl)-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-2-carboxylate
CID 10370750
(2,3-dimethoxy-8,9-dihydro-7H-benzo[7]annulen-6-yl)-[2-(ethoxymethyl)-4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]methanone
CID 10030569

Frequently Asked Questions

What is the IUPAC name of (5E)-2,3-dimethoxy-7,8,9,10-tetrahydrobenzo[8]annulene-6-carboxylic acid?
The IUPAC name of (5E)-2,3-dimethoxy-7,8,9,10-tetrahydrobenzo[8]annulene-6-carboxylic acid (CID 10106763) is (5E)-2,3-dimethoxy-7,8,9,10-tetrahydrobenzo[8]annulene-6-carboxylic acid.
What is the SMILES notation for (5E)-2,3-dimethoxy-7,8,9,10-tetrahydrobenzo[8]annulene-6-carboxylic acid?
The canonical SMILES for (5E)-2,3-dimethoxy-7,8,9,10-tetrahydrobenzo[8]annulene-6-carboxylic acid is COc1cc2c(cc1OC)CCCC/C(C(=O)O)=C\2.
What is the InChIKey of (5E)-2,3-dimethoxy-7,8,9,10-tetrahydrobenzo[8]annulene-6-carboxylic acid?
The InChIKey is XHUSSGMZBFCWCH-YRNVUSSQSA-N. The full InChI is InChI=1S/C15H18O4/c1-18-13-8-10-5-3-4-6-11(15(16)17)7-12(10)9-14(13)19-2/h7-9H,3-6H2,1-2H3,(H,16,17)/b11-7+.
What are the key properties of (5E)-2,3-dimethoxy-7,8,9,10-tetrahydrobenzo[8]annulene-6-carboxylic acid?
(5E)-2,3-dimethoxy-7,8,9,10-tetrahydrobenzo[8]annulene-6-carboxylic acid has a molecular weight of 262.31 g/mol, XLogP of 2.90, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-2,3-dimethoxy-7,8,9,10-tetrahydrobenzo[8]annulene-6-carboxylic acid is sourced from PubChem (CID 10106763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).