(1R,4R,5R,6R,9E,13S,14S)-tricyclo[11.1.0.04,6]tetradec-9-ene-5,14-dicarboxylic acid

C16H22O4 — CID 51412344

IUPAC(1R,4R,5R,6R,9E,13S,14S)-tricyclo[11.1.0.04,6]tetradec-9-ene-5,14-dicarboxylic acid
SMILESO=C(O)[C@@H]1[C@@H]2CC/C=C/CC[C@H]3[C@@H](CC[C@H]21)[C@H]3C(=O)O
InChIInChI=1S/C16H22O4/c17-15(18)13-9-5-3-1-2-4-6-10-12(8-7-11(9)13)14(10)16(19)20/h1-2,9-14H,3-8H2,(H,17,18)(H,19,20)/b2-1+/t9-,10+,11-,12-,13-,14+/m1/s1
InChIKeyHTMLAJKVTFEYLT-VJDFKXAXSA-N
MW278.35 g/mol
LogP2.79
Rot. Bonds2

About (1R,4R,5R,6R,9E,13S,14S)-tricyclo[11.1.0.04,6]tetradec-9-ene-5,14-dicarboxylic acid

(1R,4R,5R,6R,9E,13S,14S)-tricyclo[11.1.0.04,6]tetradec-9-ene-5,14-dicarboxylic acid (PubChem CID 51412344) has the molecular formula C16H22O4 and a molecular weight of 278.35 g/mol. Its IUPAC name is (1R,4R,5R,6R,9E,13S,14S)-tricyclo[11.1.0.04,6]tetradec-9-ene-5,14-dicarboxylic acid.

Molecular Properties

Compound Name(1R,4R,5R,6R,9E,13S,14S)-tricyclo[11.1.0.04,6]tetradec-9-ene-5,14-dicarboxylic acid
PubChem CID51412344
Molecular FormulaC16H22O4
Molecular Weight278.35 g/mol
Exact Mass278.15
IUPAC Name(1R,4R,5R,6R,9E,13S,14S)-tricyclo[11.1.0.04,6]tetradec-9-ene-5,14-dicarboxylic acid
SMILESO=C(O)[C@@H]1[C@@H]2CC/C=C/CC[C@H]3[C@@H](CC[C@H]21)[C@H]3C(=O)O
InChIInChI=1S/C16H22O4/c17-15(18)13-9-5-3-1-2-4-6-10-12(8-7-11(9)13)14(10)16(19)20/h1-2,9-14H,3-8H2,(H,17,18)(H,19,20)/b2-1+/t9-,10+,11-,12-,13-,14+/m1/s1
InChIKeyHTMLAJKVTFEYLT-VJDFKXAXSA-N
XLogP2.79
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(4E)-bicyclo[6.1.0]non-4-ene-9-carboxylic acid
CID 89147518
(4Z,8E)-bicyclo[10.1.0]trideca-4,8-diene-13-carboxylic acid
CID 5337761
(1R,4S)-bicyclo[2.1.0]pentane-5-carboxylic acid
CID 55300069
(2S,6S)-tricyclo[4.2.1.12,5]decane-9,10-dicarboxylic acid
CID 134081589
(1S,2S,5S,6S)-tricyclo[4.2.1.12,5]decane-9,10-dicarboxylic acid
CID 98557571
(1R,2S,6R,7S)-tricyclo[5.2.1.02,6]decane-10-carboxylic acid
CID 131113488
(4E)-N-ethylbicyclo[6.1.0]non-4-ene-9-carboxamide
CID 89182498
(4E)-N-tert-butylbicyclo[6.1.0]non-4-ene-9-carboxamide
CID 134331533
(1S,4R,6R,9S)-10,10-dichlorotricyclo[7.1.0.04,6]decane-5-carboxylic acid
CID 51665068
(1R,4R,6S,9S)-10,10-dichlorotricyclo[7.1.0.04,6]decane-5-carboxylic acid
CID 99950433
4-azabicyclo[5.1.0]octane-8-carboxylic acid
CID 82416387
(1R,8R)-N-cyclohexylbicyclo[6.1.0]non-4-ene-9-carboxamide
CID 814819

Frequently Asked Questions

What is the IUPAC name of (1R,4R,5R,6R,9E,13S,14S)-tricyclo[11.1.0.04,6]tetradec-9-ene-5,14-dicarboxylic acid?
The IUPAC name of (1R,4R,5R,6R,9E,13S,14S)-tricyclo[11.1.0.04,6]tetradec-9-ene-5,14-dicarboxylic acid (CID 51412344) is (1R,4R,5R,6R,9E,13S,14S)-tricyclo[11.1.0.04,6]tetradec-9-ene-5,14-dicarboxylic acid.
What is the SMILES notation for (1R,4R,5R,6R,9E,13S,14S)-tricyclo[11.1.0.04,6]tetradec-9-ene-5,14-dicarboxylic acid?
The canonical SMILES for (1R,4R,5R,6R,9E,13S,14S)-tricyclo[11.1.0.04,6]tetradec-9-ene-5,14-dicarboxylic acid is O=C(O)[C@@H]1[C@@H]2CC/C=C/CC[C@H]3[C@@H](CC[C@H]21)[C@H]3C(=O)O.
What is the InChIKey of (1R,4R,5R,6R,9E,13S,14S)-tricyclo[11.1.0.04,6]tetradec-9-ene-5,14-dicarboxylic acid?
The InChIKey is HTMLAJKVTFEYLT-VJDFKXAXSA-N. The full InChI is InChI=1S/C16H22O4/c17-15(18)13-9-5-3-1-2-4-6-10-12(8-7-11(9)13)14(10)16(19)20/h1-2,9-14H,3-8H2,(H,17,18)(H,19,20)/b2-1+/t9-,10+,11-,12-,13-,14+/m1/s1.
What are the key properties of (1R,4R,5R,6R,9E,13S,14S)-tricyclo[11.1.0.04,6]tetradec-9-ene-5,14-dicarboxylic acid?
(1R,4R,5R,6R,9E,13S,14S)-tricyclo[11.1.0.04,6]tetradec-9-ene-5,14-dicarboxylic acid has a molecular weight of 278.35 g/mol, XLogP of 2.79, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R,5R,6R,9E,13S,14S)-tricyclo[11.1.0.04,6]tetradec-9-ene-5,14-dicarboxylic acid is sourced from PubChem (CID 51412344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).