3-(1-adamantyl)hexa-1,5-dien-3-yl formate

C17H24O2 — CID 174473011

IUPAC3-(1-adamantyl)hexa-1,5-dien-3-yl formate
SMILESC=CCC(C=C)(OC=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C17H24O2/c1-3-5-17(4-2,19-12-18)16-9-13-6-14(10-16)8-15(7-13)11-16/h3-4,12-15H,1-2,5-11H2
InChIKeyMVPWWHCKYYRNLZ-UHFFFAOYSA-N
MW260.38 g/mol
LogP3.88
Rot. Bonds6

About 3-(1-adamantyl)hexa-1,5-dien-3-yl formate

3-(1-adamantyl)hexa-1,5-dien-3-yl formate (PubChem CID 174473011) has the molecular formula C17H24O2 and a molecular weight of 260.38 g/mol. Its IUPAC name is 3-(1-adamantyl)hexa-1,5-dien-3-yl formate.

Molecular Properties

Compound Name3-(1-adamantyl)hexa-1,5-dien-3-yl formate
PubChem CID174473011
Molecular FormulaC17H24O2
Molecular Weight260.38 g/mol
Exact Mass260.18
IUPAC Name3-(1-adamantyl)hexa-1,5-dien-3-yl formate
SMILESC=CCC(C=C)(OC=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C17H24O2/c1-3-5-17(4-2,19-12-18)16-9-13-6-14(10-16)8-15(7-13)11-16/h3-4,12-15H,1-2,5-11H2
InChIKeyMVPWWHCKYYRNLZ-UHFFFAOYSA-N
XLogP3.88
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.38
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(1-adamantyl)hexa-1,5-dien-3-yl formate?
The IUPAC name of 3-(1-adamantyl)hexa-1,5-dien-3-yl formate (CID 174473011) is 3-(1-adamantyl)hexa-1,5-dien-3-yl formate.
What is the SMILES notation for 3-(1-adamantyl)hexa-1,5-dien-3-yl formate?
The canonical SMILES for 3-(1-adamantyl)hexa-1,5-dien-3-yl formate is C=CCC(C=C)(OC=O)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 3-(1-adamantyl)hexa-1,5-dien-3-yl formate?
The InChIKey is MVPWWHCKYYRNLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O2/c1-3-5-17(4-2,19-12-18)16-9-13-6-14(10-16)8-15(7-13)11-16/h3-4,12-15H,1-2,5-11H2.
What are the key properties of 3-(1-adamantyl)hexa-1,5-dien-3-yl formate?
3-(1-adamantyl)hexa-1,5-dien-3-yl formate has a molecular weight of 260.38 g/mol, XLogP of 3.88, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-adamantyl)hexa-1,5-dien-3-yl formate is sourced from PubChem (CID 174473011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).