[(4R)-10-buta-1,3-dien-2-yloxy-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl] prop-2-enoate

C19H24O3 — CID 148821501

IUPAC[(4R)-10-buta-1,3-dien-2-yloxy-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl] prop-2-enoate
SMILESC=CC(=C)OC1CC2CC1C1C2C2CC1[C@H](OC(=O)C=C)C2
InChIInChI=1S/C19H24O3/c1-4-10(3)21-15-8-11-6-13(15)19-14-7-12(18(11)19)9-16(14)22-17(20)5-2/h4-5,11-16,18-19H,1-3,6-9H2/t11?,12?,13?,14?,15?,16-,18?,19?/m1/s1
InChIKeyORWMIJPEVCWBBF-FFJMVZCVSA-N
MW300.40 g/mol
LogP3.48
Rot. Bonds5

About [(4R)-10-buta-1,3-dien-2-yloxy-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl] prop-2-enoate

[(4R)-10-buta-1,3-dien-2-yloxy-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl] prop-2-enoate (PubChem CID 148821501) has the molecular formula C19H24O3 and a molecular weight of 300.40 g/mol. Its IUPAC name is [(4R)-10-buta-1,3-dien-2-yloxy-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl] prop-2-enoate.

Molecular Properties

Compound Name[(4R)-10-buta-1,3-dien-2-yloxy-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl] prop-2-enoate
PubChem CID148821501
Molecular FormulaC19H24O3
Molecular Weight300.40 g/mol
Exact Mass300.17
IUPAC Name[(4R)-10-buta-1,3-dien-2-yloxy-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl] prop-2-enoate
SMILESC=CC(=C)OC1CC2CC1C1C2C2CC1[C@H](OC(=O)C=C)C2
InChIInChI=1S/C19H24O3/c1-4-10(3)21-15-8-11-6-13(15)19-14-7-12(18(11)19)9-16(14)22-17(20)5-2/h4-5,11-16,18-19H,1-3,6-9H2/t11?,12?,13?,14?,15?,16-,18?,19?/m1/s1
InChIKeyORWMIJPEVCWBBF-FFJMVZCVSA-N
XLogP3.48
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.40
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(4R)-10-buta-1,3-dien-2-yloxy-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl] prop-2-enoate?
The IUPAC name of [(4R)-10-buta-1,3-dien-2-yloxy-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl] prop-2-enoate (CID 148821501) is [(4R)-10-buta-1,3-dien-2-yloxy-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl] prop-2-enoate.
What is the SMILES notation for [(4R)-10-buta-1,3-dien-2-yloxy-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl] prop-2-enoate?
The canonical SMILES for [(4R)-10-buta-1,3-dien-2-yloxy-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl] prop-2-enoate is C=CC(=C)OC1CC2CC1C1C2C2CC1[C@H](OC(=O)C=C)C2.
What is the InChIKey of [(4R)-10-buta-1,3-dien-2-yloxy-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl] prop-2-enoate?
The InChIKey is ORWMIJPEVCWBBF-FFJMVZCVSA-N. The full InChI is InChI=1S/C19H24O3/c1-4-10(3)21-15-8-11-6-13(15)19-14-7-12(18(11)19)9-16(14)22-17(20)5-2/h4-5,11-16,18-19H,1-3,6-9H2/t11?,12?,13?,14?,15?,16-,18?,19?/m1/s1.
What are the key properties of [(4R)-10-buta-1,3-dien-2-yloxy-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl] prop-2-enoate?
[(4R)-10-buta-1,3-dien-2-yloxy-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl] prop-2-enoate has a molecular weight of 300.40 g/mol, XLogP of 3.48, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R)-10-buta-1,3-dien-2-yloxy-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl] prop-2-enoate is sourced from PubChem (CID 148821501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).