(10-hydroxy-3-tetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10,13-hexaenyl) prop-2-enoate

C18H14O3 — CID 163406553

IUPAC(10-hydroxy-3-tetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10,13-hexaenyl) prop-2-enoate
SMILESC=CC(=O)Oc1c2c(c(O)c3ccccc13)C1C=CC2C1
InChIInChI=1S/C18H14O3/c1-2-14(19)21-18-13-6-4-3-5-12(13)17(20)15-10-7-8-11(9-10)16(15)18/h2-8,10-11,20H,1,9H2
InChIKeyGVUMPBSSSDERTC-UHFFFAOYSA-N
MW278.31 g/mol
LogP3.78
Rot. Bonds2

About (10-hydroxy-3-tetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10,13-hexaenyl) prop-2-enoate

(10-hydroxy-3-tetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10,13-hexaenyl) prop-2-enoate (PubChem CID 163406553) has the molecular formula C18H14O3 and a molecular weight of 278.31 g/mol. Its IUPAC name is (10-hydroxy-3-tetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10,13-hexaenyl) prop-2-enoate.

Molecular Properties

Compound Name(10-hydroxy-3-tetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10,13-hexaenyl) prop-2-enoate
PubChem CID163406553
Molecular FormulaC18H14O3
Molecular Weight278.31 g/mol
Exact Mass278.09
IUPAC Name(10-hydroxy-3-tetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10,13-hexaenyl) prop-2-enoate
SMILESC=CC(=O)Oc1c2c(c(O)c3ccccc13)C1C=CC2C1
InChIInChI=1S/C18H14O3/c1-2-14(19)21-18-13-6-4-3-5-12(13)17(20)15-10-7-8-11(9-10)16(15)18/h2-8,10-11,20H,1,9H2
InChIKeyGVUMPBSSSDERTC-UHFFFAOYSA-N
XLogP3.78
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(10-hydroxy-3-tetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10,13-hexaenyl) 2-methylprop-2-enoate
CID 163406580
(7-chloro-10-methoxycarbonyloxy-3-tetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10,13-hexaenyl) prop-2-enoate
CID 163406806
(14-chloro-10-phenoxy-3-tetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10,13-hexaenyl) prop-2-enoate
CID 163406296
phenyl prop-2-enoate;triphenylene
CID 159225619
(7-chloro-10-hydroxy-14-methyl-3-tetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10,13-hexaenyl) prop-2-enoate
CID 163406565
(14-chloro-10-hydroxy-7-methyl-3-tetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10,13-hexaenyl) prop-2-enoate
CID 163406993
(10-phenoxy-3-tetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10,13-hexaenyl) 2-methylprop-2-enoate
CID 163406847
(4-prop-2-enoyloxynaphthalen-1-yl) prop-2-enoate
CID 70427728
oxirane;phenyl prop-2-enoate
CID 87443709
3-ethoxy-2-hydroxy-4-prop-2-enoyloxynaphthalene-1-carboxylic acid
CID 54509278
[2-[(2-prop-2-enoyloxyphenyl)diazenyl]phenyl] prop-2-enoate
CID 89405419
(14-ethyl-7-methyl-10-phenoxy-3-tetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10,13-hexaenyl) prop-2-enoate
CID 163406906

Frequently Asked Questions

What is the IUPAC name of (10-hydroxy-3-tetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10,13-hexaenyl) prop-2-enoate?
The IUPAC name of (10-hydroxy-3-tetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10,13-hexaenyl) prop-2-enoate (CID 163406553) is (10-hydroxy-3-tetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10,13-hexaenyl) prop-2-enoate.
What is the SMILES notation for (10-hydroxy-3-tetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10,13-hexaenyl) prop-2-enoate?
The canonical SMILES for (10-hydroxy-3-tetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10,13-hexaenyl) prop-2-enoate is C=CC(=O)Oc1c2c(c(O)c3ccccc13)C1C=CC2C1.
What is the InChIKey of (10-hydroxy-3-tetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10,13-hexaenyl) prop-2-enoate?
The InChIKey is GVUMPBSSSDERTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14O3/c1-2-14(19)21-18-13-6-4-3-5-12(13)17(20)15-10-7-8-11(9-10)16(15)18/h2-8,10-11,20H,1,9H2.
What are the key properties of (10-hydroxy-3-tetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10,13-hexaenyl) prop-2-enoate?
(10-hydroxy-3-tetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10,13-hexaenyl) prop-2-enoate has a molecular weight of 278.31 g/mol, XLogP of 3.78, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (10-hydroxy-3-tetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10,13-hexaenyl) prop-2-enoate is sourced from PubChem (CID 163406553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).