1-phenylheptyl formate

C14H20O2 — CID 174746901

IUPAC1-phenylheptyl formate
SMILESCCCCCCC(OC=O)c1ccccc1
InChIInChI=1S/C14H20O2/c1-2-3-4-8-11-14(16-12-15)13-9-6-5-7-10-13/h5-7,9-10,12,14H,2-4,8,11H2,1H3
InChIKeyCVNASHQDIYOSKY-UHFFFAOYSA-N
MW220.31 g/mol
LogP3.87
Rot. Bonds8

About 1-phenylheptyl formate

1-phenylheptyl formate (PubChem CID 174746901) has the molecular formula C14H20O2 and a molecular weight of 220.31 g/mol. Its IUPAC name is 1-phenylheptyl formate.

Molecular Properties

Compound Name1-phenylheptyl formate
PubChem CID174746901
Molecular FormulaC14H20O2
Molecular Weight220.31 g/mol
Exact Mass220.15
IUPAC Name1-phenylheptyl formate
SMILESCCCCCCC(OC=O)c1ccccc1
InChIInChI=1S/C14H20O2/c1-2-3-4-8-11-14(16-12-15)13-9-6-5-7-10-13/h5-7,9-10,12,14H,2-4,8,11H2,1H3
InChIKeyCVNASHQDIYOSKY-UHFFFAOYSA-N
XLogP3.87
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.31
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-phenyldodecyl formate
CID 91598065
1-phenylnonyl formate
CID 174585088
1-phenylpentyl formate
CID 54289292
1-(4-phenylsulfanylphenyl)octyl formate
CID 174853555
1-(1-phenyloctadecoxy)octadecylbenzene
CID 175415236
(2-ethyl-1-phenyldecyl) formate
CID 174631629
(2-ethyl-1-phenylheptyl) formate
CID 174539302
1-ethoxydecylbenzene
CID 71423896
bis(1-phenyloctyl) carbonate
CID 67179048
1-dodecoxyhexylbenzene
CID 174774790
tris(1-phenylhexyl) phosphate
CID 69250581
tetrakis(1-phenylnonyl carbonate);tin(4+)
CID 162188042

Frequently Asked Questions

What is the IUPAC name of 1-phenylheptyl formate?
The IUPAC name of 1-phenylheptyl formate (CID 174746901) is 1-phenylheptyl formate.
What is the SMILES notation for 1-phenylheptyl formate?
The canonical SMILES for 1-phenylheptyl formate is CCCCCCC(OC=O)c1ccccc1.
What is the InChIKey of 1-phenylheptyl formate?
The InChIKey is CVNASHQDIYOSKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O2/c1-2-3-4-8-11-14(16-12-15)13-9-6-5-7-10-13/h5-7,9-10,12,14H,2-4,8,11H2,1H3.
What are the key properties of 1-phenylheptyl formate?
1-phenylheptyl formate has a molecular weight of 220.31 g/mol, XLogP of 3.87, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenylheptyl formate is sourced from PubChem (CID 174746901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).